ContaminantDB: CTP

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:53:05 UTC

Update Date

2016-11-09 01:22:37 UTC

Accession Number

CHEM042165

Identification

Common Name

CTP

Class

Small Molecule

Description

Cytidine 5'-(tetrahydrogen triphosphate). A cytosine nucleotide containing three phosphate groups esterified to the sugar moiety.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5'-CTP	ChEBI
Cytidine 5'-triphosphate	ChEBI
CYTIDINE-5'-triphosphATE	ChEBI
H4CTP	ChEBI
Cytidine 5'-triphosphoric acid	Generator
CYTIDINE-5'-triphosphoric acid	Generator
Cytidine triphosphoric acid	Generator
5'-(Tetrahydrogen triphosphate) cytidine	HMDB
CTP	HMDB
Cytidine 3'-triphosphate	HMDB
Cytidine 5'-(tetrahydrogen triphosphate)	HMDB
Cytidine 5-prime-triphosphate	HMDB
Cytidine mono	HMDB
Cytidine mono(tetrahydrogen triphosphate) (ester)	HMDB
Deoxycytosine triphosphate	HMDB
Triphosphate, cytidine	HMDB
CRPPP	HMDB
Magnesium CTP	HMDB
MG CTP	HMDB

Chemical Formula

C₉H₁₆N₃O₁₄P₃

Average Molecular Mass

483.156 g/mol

Monoisotopic Mass

482.985 g/mol

CAS Registry Number

Not Available

IUPAC Name

({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

CTP

SMILES

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChI Key

PCDQPRRSZKQHHS-XVFCMESISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
1,2-diol
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

cytidine 5'-phosphate (CHEBI:17677 )
pyrimidine ribonucleoside 5'-triphosphate (CHEBI:17677 )
Ribonucleotides (C00063 )
Coenzymes (C00063 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-4.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.94	ChemAxon
pKa (Strongest Basic)	-0.076	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.16 m³·mol⁻¹	ChemAxon
Polarizability	35.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-8965400000-028238d320c37d90d959	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03l3-4529211000-fc9c3bce80ab4bd56bec	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00b9-5685900000-b067d3b0af4c194d5224	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4i-0309200000-33e695326ec0d28103b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-057j-1926700000-417741bbe965170223c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, negative	splash10-001i-0201900000-d0f4b76212c986ba5256	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, negative	splash10-053r-0602900000-3b15e1314bb085815ee1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, negative	splash10-053r-0913800000-a9781bf9478c1556ea6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, negative	splash10-0a59-1903500000-ca05dcfb3a7e6249de5f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, negative	splash10-0a59-1912200000-ed35edf8dd897cfb189f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, negative	splash10-0a4i-1912100000-02368a767858b532e343	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, negative	splash10-0a4i-1901100000-7e158597e6539f859f18	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, negative	splash10-0a4i-2901000000-e6ffe54064813cca999a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, negative	splash10-0a4i-2901000000-878ed1a77bece120cab0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, negative	splash10-0a4i-3900000000-5609836a3262551e3f22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, negative	splash10-0a6r-4900000000-25ee9e049ac582f88998	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, negative	splash10-0a6r-6900000000-df141b7c324466d11ca1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-001i-0109000000-e4e73cfc21a26fa84c94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, negative	splash10-001i-0100900000-1d8f337531a62dff2aef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 23V, negative	splash10-053r-0703900000-43af4aa75af7c1b90a19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 29V, negative	splash10-0a4i-0902200000-9cabc619fb140d01b9d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0901100000-c35d289f50f6f03e2607	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2901000000-52ceb0833c1f651ee73e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5900000000-b2b882bb438556aea202	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0520900000-0e5b8be0fa0c2178439b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bwi-9660200000-4db67ca241ce3068a27f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-1f093b0fe69d03ecea98	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum