AQ3

N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine

Created: 2013-05-20
Last modified:  2014-01-01

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count52
Aromatic Bond Count12
2D diagram of AQ3
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Chemical Component Summary

NameN-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine
Systematic Name (OpenEye OEToolkits)(2R)-3-[(2-hydroxyphenyl)amino]-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid
FormulaC17 H22 N3 O8 P
Molecular Weight427.346
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O
SMILESCACTVS3.370Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CNc2ccccc2O)C(O)=O)c1O
SMILESOpenEye OEToolkits1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O)C(=O)O)O
Canonical SMILESCACTVS3.370 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CNc2ccccc2O)C(=O)O)O
InChIInChI1.03 InChI=1S/C17H22N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,14,19-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/t14-/m1/s1
InChIKeyInChI1.03 SQQFVNZWYFZVSY-CQSZACIVSA-N

Related Resource References

Resource NameReference
PubChem 72376502