Y7S

(1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid

Created:2021-02-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count2
Bond Count47
Aromatic Bond Count6
2D diagram of Y7S

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Chemical Component Summary

Name(1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopent-2-ene-1-carboxylic acid
FormulaC15 H21 N2 O7 P
Molecular Weight372.31
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1c(CNC2=CC(CC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
SMILESCACTVS3.385C[CH]1C[CH](C=C1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2C)C(=O)O)O
Canonical SMILESCACTVS3.385 C[C@H]1C[C@H](C=C1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@@H]2C)C(=O)O)O
InChIInChI1.03 InChI=1S/C15H21N2O7P/c1-8-3-10(15(19)20)4-13(8)17-6-12-11(7-24-25(21,22)23)5-16-9(2)14(12)18/h4-5,8,10,17-18H,3,6-7H2,1-2H3,(H,19,20)(H2,21,22,23)/t8-,10+/m0/s1
InChIKeyInChI1.03 LZIGREAGJMTTOE-WCBMZHEXSA-N

Related Resource References

Resource NameReference
PubChem 156587357