Molecule ID: 644013

IUPAC Name: [(1R,2R,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylphosphinic acid

Description: The molecule is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has a role as an epitope. It is a tropane alkaloid, a methyl ester and a phosphonic ester. It derives from an ecgonine methyl ester.

SMILES: COC(=O)[C@H]1[C@@H](OP(=O)(O)c2ccccc2)C[C@@H]2CC[C@H]1N2C

SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][P][O][P][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C@H1][Ring1][P][N][Ring1][Branch1][C]

InChI: InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 76.1 Ų
- LogP: -1.1