P61

(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid

Created: 2011-03-17
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count48
Aromatic Bond Count6
2D diagram of P61
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Chemical Component Summary

Name(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid
Systematic Name (OpenEye OEToolkits)(2E)-3-(3-fluoro-4-hydroxy-phenyl)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]imino-propanoic acid
FormulaC17 H18 F N2 O8 P
Molecular Weight428.306
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1c(O)ccc(c1)CC(=N/C=C2\C(O)=C(NC=C2COP(=O)(O)O)C)\C(=O)O
SMILESCACTVS3.370CC1=C(O)C(=CN=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILESOpenEye OEToolkits1.7.0CC1=C(C(=CN=C(Cc2ccc(c(c2)F)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILESCACTVS3.370 CC1=C(O)\C(=C/N=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 CC1=C(/C(=C\N=C(/Cc2ccc(c(c2)F)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C17H18FN2O8P/c1-9-16(22)12(11(6-19-9)8-28-29(25,26)27)7-20-14(17(23)24)5-10-2-3-15(21)13(18)4-10/h2-4,6-7,19,21-22H,5,8H2,1H3,(H,23,24)(H2,25,26,27)/b12-7-,20-14+
InChIKeyInChI1.03 AWZHPOMIAYWMIB-ALAGMBGBSA-N