TDR

THYMINE

Created: 1999-07-08
Last modified:  2024-12-02

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Chemical Details

Formal Charge0
Atom Count15
Chiral Atom Count0
Bond Count15
Aromatic Bond Count0
2D diagram of TDR
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Chemical Component Summary

NameTHYMINE
Systematic Name (OpenEye OEToolkits)5-methyl-1H-pyrimidine-2,4-dione
FormulaC5 H6 N2 O2
Molecular Weight126.113
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1C(=CNC(=O)N1)C
SMILESCACTVS3.341CC1=CNC(=O)NC1=O
SMILESOpenEye OEToolkits1.5.0CC1=CNC(=O)NC1=O
Canonical SMILESCACTVS3.341 CC1=CNC(=O)NC1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=CNC(=O)NC1=O
InChIInChI1.03 InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKeyInChI1.03 RWQNBRDOKXIBIV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03462 
NameThymine
Groups experimental
SynonymsThymine
Categories
  • Pyrimidines
  • Pyrimidinones
CAS number65-71-4

Drug Targets

NameTarget SequencePharmacological ActionActions
Deoxyribodipyrimidine photo-lyaseMGPLLVWHRGDLRLHDHPALLEALARGPVVGLVVLDPNNLKTTPRRRAWF...unknown
Thymidine phosphorylaseMFLAQEIIRKKRDGHALSDEEIRFFINGIRDNTISEGQIAALAMTIFFHD...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 5274265, 1135
ChEMBL CHEMBL993
ChEBI CHEBI:17821
CCDC/CSD THYMIN01, GOKXIO, YUXHAC, YAFGEU, VEJQIN, OGIYOU, THYMIN03, OGIYUA, HIXLIL, TOVRON, OGIYEK, OGIYIO, VEJQOT, VEJQUZ, FUYDAH, TOVRUT, THYMMH, THYBNZ10, THYMIN02, WUPGUK, THYMMH01, CAGXAN
COD 7229158, 2020860, 2020861, 2020858, 2020859