MI3

3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)

Created: 2009-02-18
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count6
Bond Count66
Aromatic Bond Count11
2D diagram of MI3
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Chemical Component Summary

Name3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)
Systematic Name (OpenEye OEToolkits)[(2R,3S,4R,5R)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-methylaminobenzoate
FormulaC18 H22 N5 O15 P3
Molecular Weight641.313
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC
SMILESCACTVS3.341CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34
SMILESOpenEye OEToolkits1.5.0CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=CNC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34
Canonical SMILESOpenEye OEToolkits1.5.0 CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=CNC4=O)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C18H22N5O15P3/c1-19-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)24)23-8-22-12-15(23)20-7-21-16(12)25/h2-5,7-8,11,13-14,17,19,24H,6H2,1H3,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKeyInChI1.03 YLGJGIQMPBUPHB-LSCFUAHRSA-N

Related Resource References

Resource NameReference
PubChem 135564779, 44620951