RW2

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

Created: 2015-02-10
Last modified:  2015-02-25

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count47
Aromatic Bond Count6
2D diagram of RW2
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Chemical Component Summary

Name(1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)(1S)-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopent-3-ene-1,3-dicarboxylic acid
FormulaC15 H19 N2 O9 P
Molecular Weight402.293
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C2=C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C(=O)O)C2
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(C[CH](C2)C(O)=O)C(O)=O)c1O
SMILESOpenEye OEToolkits1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(C2)C(=O)O)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(C[C@@H](C2)C(O)=O)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(C[C@@H](C2)C(=O)O)C(=O)O)O
InChIInChI1.03 InChI=1S/C15H19N2O9P/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/h4,8,17-18H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/t8-/m0/s1
InChIKeyInChI1.03 VNQKGJPXVHNUEY-QMMMGPOBSA-N

Related Resource References

Resource NameReference
PubChem 90642946