ContaminantDB: dCTP

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:25:36 UTC

Update Date

2016-11-09 01:21:14 UTC

Accession Number

CHEM035023

Identification

Common Name

dCTP

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2'-Deoxycytidine 5'-triphosphate	ChEBI
Deoxycytidine 5'-triphosphate	ChEBI
Deoxycytidine triphosphate	ChEBI
2'-Deoxycytidine 5'-triphosphoric acid	Generator
Deoxycytidine 5'-triphosphoric acid	Generator
Deoxycytidine triphosphoric acid	Generator
2'-Deoxycytidine-5'-triphosphate	HMDB
Deoxy-CTP	HMDB
Deoxycytidine-triphosphate	HMDB
2'-Deoxycytidine 5'-triphosphate, 3H-labeled	HMDB
2'-Deoxycytidine 5'-triphosphate, p-(32)p-labeled	HMDB
2'-Deoxycytidine 5'-triphosphate, magnesium salt	HMDB
2'-Deoxycytidine 5'-triphosphate, p''-(32)p-labeled	HMDB
2'-DeoxyCTP	HMDB
2'-Deoxycytidine 5'-(tetrahydrogen triphosphate)	HMDB
2’-DeoxyCTP	HMDB
2’-Deoxycytidine 5’-(tetrahydrogen triphosphate)	HMDB
2’-Deoxycytidine 5’-triphosphate	HMDB
5'-DCTP	HMDB
5’-DCTP	HMDB
Deoxy-5'-CTP	HMDB
Deoxy-5’-CTP	HMDB
Deoxycytidine 5’-triphosphate	HMDB
dCTP	HMDB

Chemical Formula

C₉H₁₆N₃O₁₃P₃

Average Molecular Mass

467.157 g/mol

Monoisotopic Mass

466.990 g/mol

CAS Registry Number

2056-98-6

IUPAC Name

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

Traditional Name

dCTP

SMILES

NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

InChI Identifier

InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChI Key

RGWHQCVHVJXOKC-SHYZEUOFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside triphosphate
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

2'-deoxycytidine phosphate (CHEBI:16311 )
pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:16311 )
Deoxyribonucleotides (C00458 )

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	11.8 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-3.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.99	ChemAxon
pKa (Strongest Basic)	0.21	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	35.21 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-1900000000-3d90990d3831fc38abb6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-1900000000-3d90990d3831fc38abb6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9734200000-676373c19e4530dc2572	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dm-9207110000-47dd719accdfad2d1bb7	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_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 (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, negative	splash10-014i-0100900000-0c4be9d6bd044dcc30a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, negative	splash10-066r-0703900000-fba71bd6110938a88717	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 28V, negative	splash10-0a4i-0903100000-bc9ee1b07578fee8fe60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 34V, negative	splash10-0a4i-1912000000-502a328c4dd3b85b1261	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 41V, negative	splash10-0a4i-3910000000-24e79fde8d9f943e5918	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 47V, negative	splash10-0a6r-7910000000-97e0df7b280b0847ad0e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 56V, negative	splash10-056r-9600000000-76ddb7ea2b1e0425b8bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 64V, negative	splash10-004i-9300000000-d6ad5706c5825292a03c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 77V, negative	splash10-004i-9100000000-df323aba3fe0d34ef447	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, negative	splash10-014i-0419100000-8e37a6184a56a1ce0b9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, negative	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, negative	splash10-0a4i-0190000000-e5ee855f41773e79d603	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, negative	splash10-0a4r-1950000000-00c42d75643af2669e6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, negative	splash10-014r-0119100000-ec7aadc4870ab3921ecc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, negative	splash10-052r-0691000000-113e1278b4a989de2daa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, positive	splash10-0006-0900400000-65f4077bcb5020b2d9a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 32V, positive	splash10-00di-0102900000-863c74032b703a479a57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-014i-0100900000-764a12da50ad51ce0497	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-03di-0900200000-7b013855e19e8393c74d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-939cbd147b029e517cc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2911000000-f4b496ca2bd6dcb38361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4900000000-a5e5fd690ddf51310279	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xu-4110900000-42349a9362c5d3d7c6ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057r-9540100000-7a06dee6889dcffec4e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9610000000-0a85daf50b374c5ac8ba	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