R7I

inosine diphosphate ribose

Created:2018-09-20
Last modified:  2018-11-28

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count8
Bond Count61
Aromatic Bond Count5
2D diagram of R7I
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Chemical Component Summary

Nameinosine diphosphate ribose
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FormulaC15 H22 N4 O15 P2
Molecular Weight560.301
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N=CNC2=O
Canonical SMILESCACTVS3.385 O[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC=Nc34)[C@@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N=CNC2=O
InChIInChI1.03 InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
InChIKeyInChI1.03 GKBLKKRZILWFNP-ZQSHOCFMSA-N

Related Resource References

Resource NameReference
PubChem 134828611, 135567458