ContaminantDB: 5-Thymidylic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:30:43 UTC

Update Date

2016-11-09 01:21:15 UTC

Accession Number

CHEM035128

Identification

Common Name

5-Thymidylic acid

Class

Small Molecule

Description

5-Thymidylic acid. A thymine nucleotide containing one phosphate group esterified to the deoxyribose moiety.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(DT)1	ChEBI
5'-Thymidylic acid	ChEBI
5'-TMP	ChEBI
5-Methyl-dUMP	ChEBI
Deoxyribosylthymine monophosphate	ChEBI
Ribothymidine 5'-monophosphate	ChEBI
Thymidine 5'-(dihydrogen phosphate)	ChEBI
Thymidine 5'-phosphate	ChEBI
Thymidine 5'-phosphoric acid	ChEBI
Thymidine monophosphate	ChEBI
Thymidine-5'-monophosphoric acid	ChEBI
THYMIDINE-5'-phosphATE	ChEBI
Thymidylate	ChEBI
Thymidylic acid	ChEBI
TMP	ChEBI
Deoxythymidine 5'-phosphate	Kegg
Deoxythymidylic acid	Kegg
5'-Thymidylate	Generator
Deoxyribosylthymine monophosphoric acid	Generator
Ribothymidine 5'-monophosphoric acid	Generator
Thymidine 5'-(dihydrogen phosphoric acid)	Generator
Thymidine monophosphoric acid	Generator
Thymidine-5'-monophosphate	Generator
THYMIDINE-5'-phosphoric acid	Generator
Deoxythymidine 5'-phosphoric acid	Generator
Deoxythymidylate	Generator
5-Thymidylate	Generator
2'-Deoxythymidine 5'-monophosphate	HMDB
5'-dTMP	HMDB
Deoxy TMP	HMDB
Deoxythymidine 5'-monophosphate	HMDB
Deoxythymidine monophosphate	HMDB
Deoxythymydilate	HMDB
Deoxythymydilic acid	HMDB
dTMP	HMDB
Thymidine 5'-monophosphate	HMDB
Thymidine 5'-phosphorate	HMDB
Thymidine 5'MP	HMDB
Thymidine mononucleotide	HMDB
Thymidine phosphate	HMDB
Thymidine-5'-monophosphorate	HMDB
Thymidylic acids	HMDB
Acids, thymidylic	HMDB
Acid, thymidylic	HMDB
monoPhosphate, thymidine	HMDB

Chemical Formula

C₁₀H₁₅N₂O₈P

Average Molecular Mass

322.209 g/mol

Monoisotopic Mass

322.057 g/mol

CAS Registry Number

365-07-1

IUPAC Name

{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

thymidylate

SMILES

CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

GYOZYWVXFNDGLU-XLPZGREQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate 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 monophosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thymidine 5'-monophosphate (CHEBI:17013 )
Deoxyribonucleotides (C00364 )

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	6.78 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66.28 m³·mol⁻¹	ChemAxon
Polarizability	27.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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)	splash10-01u0-0961000000-4380a23f8bec3c2dd015	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03k9-0940000000-6238904f1b1f293aaf3a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01u0-0961000000-4380a23f8bec3c2dd015	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03k9-0940000000-6238904f1b1f293aaf3a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9500000000-ca4d82d816839360b115	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9621000000-1a0c588cd8f192b77565	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-9110000000-a45c0d5a58cdb0e5fee4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9000000000-624fe22ca203d0e6430e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-0c23943cc868acaaeda4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-004i-9703000000-452b674ca61adb40209b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-9703000000-452b674ca61adb40209b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-2233c579a23110abe895	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-9af792986db292f0d8d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9010000000-9936ff7b595382418b7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-5c7a9e2c6c970eec2d92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-edfd7498bf3ebaedbb4b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-9dafb0586b1aadb8475d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-9100000000-b286ae95b38725486f5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-c716e9bc2009f1adb3ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-ec3ffc3673cc769d3a0e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-8900000000-90b7e520ce562f39a280	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-7900000000-a01024a3e21d2de7f133	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004j-5900000000-57620f7a2b0abf78c220	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-8900000000-b0b0ac82c08ccb2ea84e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-006t-0905000000-49f5a9d8a112c369032d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-b932c025cbc139ba930b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-ae144ce0df705b85f237	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-5900000000-9f2e5ba96fb24ff28b7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9766000000-855dcb81a8d160218e77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-f9116de370dd3211ece6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0953b010bfa0e123afa7	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum