XNP

Tricyclic NADPH

Created: 2016-01-07
Last modified:  2017-01-18

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count9
Bond Count83
Aromatic Bond Count10
2D diagram of XNP
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Chemical Component Summary

NameTricyclic NADPH
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{R},3~{a}~{R},4~{a}~{R},9~{a}~{R})-7-aminocarbonyl-3-oxidanyl-3,3~{a},4~{a},5,6,9~{a}-hexahydro-2~{H}-furo[1,2][1,3]oxazolo[3,4-~{a}]pyridin-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
FormulaC21 H30 N7 O17 P3
Molecular Weight745.421
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH]23
SMILESOpenEye OEToolkits2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C5C(O4)N6C=C(CCC6O5)C(=O)N)O)O)OP(=O)(O)O)N
Canonical SMILESCACTVS3.385 NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)O[C@@H]23
Canonical SMILESOpenEye OEToolkits2.0.4 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]5[C@@H](O4)N6C=C(CC[C@H]6O5)C(=O)N)O)O)OP(=O)(O)O)N
InChIInChI1.03 InChI=1S/C21H30N7O17P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(32,33)34)14(30)10(42-21)5-40-48(37,38)45-47(35,36)39-4-9-13(29)15-20(41-9)27-3-8(18(23)31)1-2-11(27)43-15/h3,6-7,9-11,13-16,20-21,29-30H,1-2,4-5H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyInChI1.03 AJKICLDTLPZSPE-MTKBYBFRSA-N

Related Resource References

Resource NameReference
PubChem 137350166