ZZC

[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE

Created: 2009-07-23
Last modified:  2024-09-27

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Chemical Details

Formal Charge-2
Atom Count56
Chiral Atom Count6
Bond Count58
Aromatic Bond Count10
2D diagram of ZZC
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Chemical Component Summary

Name[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
Systematic Name (OpenEye OEToolkits)[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R)-2,3-dihydroxy-4-oxo-pentoxy]-oxido-phosphoryl] phosphate
FormulaC15 H21 N5 O13 P2
Molecular Weight541.3
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.352CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits1.6.1CC(=O)C(C(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)O
Canonical SMILESCACTVS3.352 CC(=O)[C@H](O)[C@H](O)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.6.1 CC(=O)[C@@H]([C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O
InChIInChI1.03 InChI=1S/C15H23N5O13P2/c1-6(21)10(23)7(22)2-30-34(26,27)33-35(28,29)31-3-8-11(24)12(25)15(32-8)20-5-19-9-13(16)17-4-18-14(9)20/h4-5,7-8,10-12,15,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t7-,8-,10+,11-,12-,15-/m1/s1
InChIKeyInChI1.03 IZTPERUWNZCNNH-GHVQHMAVSA-L

Related Resource References

Resource NameReference
PubChem 49867922