RMT

(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid

Created: 2017-10-02
Last modified:  2018-02-14

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count45
Aromatic Bond Count6
2D diagram of RMT
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Chemical Component Summary

Name(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)(3~{R},4~{E})-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]cyclopentene-1,3-dicarboxylic acid
FormulaC15 H17 N2 O9 P
Molecular Weight400.277
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1c(c(O)c(c(c1)COP(O)(O)=O)C\N=C2\C(C=C(C(O)=O)C2)C(O)=O)C
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[CH]2C(O)=O)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(=CC2C(=O)O)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2C(O)=O)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CC(=C[C@H]2C(=O)O)C(=O)O)O
InChIInChI1.03 InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1
InChIKeyInChI1.03 ZCYQKEUHCZMBPP-IDWSFWJTSA-N