GGZ

(2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-HYDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE

Created: 2007-04-05
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count6
2D diagram of GGZ
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Chemical Component Summary

Name(2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-HYDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE
Systematic Name (OpenEye OEToolkits)[(1R,2R,4R,5R,7S)-4-(6-aminopurin-9-yl)-7-hydroxy-7-oxo-3,6,8-trioxa-7$l^{5}-phosphabicyclo[3.3.0]octan-2-yl]methyl sulfo hydrogen phosphate
FormulaC10 H13 N5 O12 P2 S
Molecular Weight489.249
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P3(OC4C(OC(n1c2ncnc(N)c2nc1)C4O3)COP(=O)(O)OS(=O)(=O)O)O
SMILESCACTVS3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH]4O[P](O)(=O)O[CH]34
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O4)O)N
Canonical SMILESCACTVS3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@H]4O[P@@](O)(=O)O[C@@H]34
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@@](=O)(O)OS(=O)(=O)O)O[P@@](=O)(O4)O)N
InChIInChI1.03 InChI=1S/C10H13N5O12P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(25-29(18,19)26-7)4(24-10)1-23-28(16,17)27-30(20,21)22/h2-4,6-7,10H,1H2,(H,16,17)(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyInChI1.03 BOTWXJFMSRDLBQ-KQYNXXCUSA-N

Related Resource References

Resource NameReference
PubChem 12876354