ADI

2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE

Created: 2001-09-26
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count3
Bond Count42
Aromatic Bond Count10
2D diagram of ADI

Chemical Component Summary

Name2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
FormulaC10 H15 N5 O8 P2
Molecular Weight395.202
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3
SMILESCACTVS3.341Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O3
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)O)N
Canonical SMILESCACTVS3.341 Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)O3
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)N
InChIInChI1.03 InChI=1S/C10H15N5O8P2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(22-7)3-21-25(19,20)23-24(16,17)18/h4-7H,1-3H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKeyInChI1.03 QYFSANXOEHYVFG-NKWVEPMBSA-N

Related Resource References

Resource NameReference
PubChem 446575