IF1

(1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid



Chemical Component Summary

Name(1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
Identifiers(1~{S},4~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-[1,1,3,3,3-pentakis(fluoranyl)prop-1-en-2-yl]cyclopentane-1-carboxylic acid
FormulaC17 H18 F5 N2 O7 P
Molecular Weight488.3
TypeNON-POLYMER
Isomeric SMILESCc1c(c(c(cn1)COP(=O)(O)O)/C=N/C2C[C@H](C[C@H]2C(=C(F)F)C(F)(F)F)C(=O)O)O
InChIInChI=1S/C17H18F5N2O7P/c1-7-14(25)11(9(4-23-7)6-31-32(28,29)30)5-24-12-3-8(16(26)27)2-10(12)13(15(18)19)17(20,21)22/h4-5,8,10,12,25H,2-3,6H2,1H3,(H,26,27)(H2,28,29,30)/b24-5+/t8-,10+,12-/m0/s1
InChIKeyNXIZEOJYEPCEAL-UJKLFKHKSA-N

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count51
Aromatic Bond Count6