ADS

ADENOSINE-5'-(DITHIO)PHOSPHATE

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

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count4
Bond Count39
Aromatic Bond Count10
2D diagram of ADS
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Chemical Component Summary

NameADENOSINE-5'-(DITHIO)PHOSPHATE
Systematic Name (OpenEye OEToolkits)(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(bis-sulfanylphosphoryloxymethyl)oxolane-3,4-diol
FormulaC10 H14 N5 O5 P S2
Molecular Weight379.352
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(S)(S)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILESCACTVS3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(S)=O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(S)S)O)O)N
Canonical SMILESCACTVS3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](S)(S)=O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COP(=O)(S)S)O)O)N
InChIInChI1.03 InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7?,10-/m1/s1
InChIKeyInChI1.03 RPDDEEQJNPPYRG-CPTYKQRNSA-N

Drug Info: DrugBank

DrugBank IDDB03011 
NameAdenosine-5'-(Dithio)Phosphate
Groups experimental
SynonymsAdenosine-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 131704226