NZI

[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate

Created: 2017-09-11
Last modified:  2017-11-29

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count3
Bond Count49
Aromatic Bond Count6
2D diagram of NZI
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Chemical Component Summary

Name[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
FormulaC12 H17 N2 O13 P3
Molecular Weight490.19
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C(=O)Nc3ccccc23
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)NC(=O)N2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C(=O)Nc3ccccc23
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)NC(=O)N2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C12H17N2O13P3/c15-9-5-11(14-8-4-2-1-3-7(8)13-12(14)16)25-10(9)6-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-4,9-11,15H,5-6H2,(H,13,16)(H,20,21)(H,22,23)(H2,17,18,19)/t9-,10+,11+/m0/s1
InChIKeyInChI1.03 OMCWLYQAPHJDBD-HBNTYKKESA-N

Related Resource References

Resource NameReference
PubChem 131801414