PGS

2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE

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

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Chemical Details

Formal Charge1
Atom Count42
Chiral Atom Count4
Bond Count44
Aromatic Bond Count10
2D diagram of PGS
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Chemical Component Summary

Name2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-6-yl]sulfanylphosphonic acid
FormulaC10 H15 N4 O10 P2 S
Molecular Weight445.259
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)Sc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O
SMILESCACTVS3.341O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23
SMILESOpenEye OEToolkits1.5.0c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)SP(=O)(O)O
Canonical SMILESCACTVS3.341 O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH+]cnc23
Canonical SMILESOpenEye OEToolkits1.5.0 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)SP(=O)(O)O
InChIInChI1.03 InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyInChI1.03 NYBPOGVUIOPXHI-KQYNXXCUSA-O

Drug Info: DrugBank

DrugBank IDDB03146 
Name2-deazo-6-thiophosphate guanosine-5'-monophosphate
Groups experimental
Synonyms2-deazo-6-thiophosphate guanosine-5'-monophosphate

Drug Targets

NameTarget SequencePharmacological ActionActions
Adenylosuccinate synthetaseMGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEK...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