LJS

(2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid

Created: 2019-02-25
Last modified:  2019-03-13

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count45
Aromatic Bond Count0
2D diagram of LJS
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Chemical Component Summary

Name(2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid
Systematic Name (OpenEye OEToolkits)(~{Z},2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-5-phosphono-pent-3-enoic acid
FormulaC13 H18 N2 O10 P2
Molecular Weight424.237
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N1C(C)=C(O)C(C(=C1)COP(O)(=O)O)=[C@H]\N=C(\C(O)=O)[C@H]=[C@H]CP(O)(=O)O
SMILESCACTVS3.385CC1=C(O)C(=CN=C(C=CC[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.7CC1=C(C(=CN=C(C=CCP(=O)(O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILESCACTVS3.385 CC1=C(O)\C(=C/N=C(\C=C/C[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=C(/C(=C\N=C(/C=C\CP(=O)(O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5-6,14,16H,4,7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2-,10-6-,15-11+
InChIKeyInChI1.03 XGSUDZJIHIXLDE-NTUDHWJFSA-N