THS

THYMIDINE-5'-(DITHIO)PHOSPHATE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count3
Bond Count37
Aromatic Bond Count0
2D diagram of THS
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Chemical Component Summary

NameTHYMIDINE-5'-(DITHIO)PHOSPHATE
Systematic Name (OpenEye OEToolkits)1-[(2R,4S,5R)-5-(bis-sulfanylphosphoryloxymethyl)-4-hydroxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
FormulaC10 H15 N2 O6 P S2
Molecular Weight354.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(S)(S)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
SMILESCACTVS3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](S)(S)=O)O2)C(=O)NC1=O
SMILESOpenEye OEToolkits1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(S)S)O
Canonical SMILESCACTVS3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](S)(S)=O)O2)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(S)S)O
InChIInChI1.03 InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1
InChIKeyInChI1.03 KMPXQZWMYQHTNT-XLPZGREQSA-N

Drug Info: DrugBank

DrugBank IDDB02980 
NameThymidine-5'-(dithio)phosphate
Groups experimental
SynonymsThymidine-5'-(dithio)phosphate

Drug Targets

NameTarget SequencePharmacological ActionActions
Nuclease P1WGALGHATVAYVAQHYVSPEAASWAQGILGSSSSSYLASIASWADEYRLT...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 6858204, 444291