AGO

2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one

Created: 2009-08-06
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count5
Bond Count67
Aromatic Bond Count11
2D diagram of AGO
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Chemical Component Summary

Name2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one
Systematic Name (OpenEye OEToolkits)[[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylaminophenyl)carbonyloxy-4-oxo-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid
FormulaC18 H22 N7 O14 P3
Molecular Weight653.327
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(OCC2OC(C(=O)C2OC(=O)c1ccccc1NC)n3c4N=C(N)NC(=O)c4nc3)(O)OP(=O)(O)NP(=O)(O)O
SMILESCACTVS3.341CNc1ccccc1C(=O)O[CH]2[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O[CH](n3cnc4C(=O)NC(=Nc34)N)C2=O
SMILESOpenEye OEToolkits1.5.0CNc1ccccc1C(=O)OC2C(OC(C2=O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O
Canonical SMILESCACTVS3.341 CNc1ccccc1C(=O)O[C@@H]2[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)O[C@@H](n3cnc4C(=O)NC(=Nc34)N)C2=O
Canonical SMILESOpenEye OEToolkits1.5.0 CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H](C2=O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C18H22N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,13,16,20H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,13-,16-/m1/s1
InChIKeyInChI1.03 RVBPPAHXMWBKDD-CKUKBARFSA-N

Related Resource References

Resource NameReference
PubChem 44176359, 135566480