Molecule ID: 70678657

IUPAC Name: (2S,3S,4S,5R,6S)-6-[(E)-[amino(3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. It is a glucosiduronic acid and a member of guanidines. It derives from a debrisoquin.

SMILES: N=C(NO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)N1CCc2ccccc2C1

SELFIES: [N][=C][Branch2][Ring1][=Branch2][N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]

InChI: InChI=1S/C16H21N3O7/c17-16(19-6-5-8-3-1-2-4-9(8)7-19)18-26-15-12(22)10(20)11(21)13(25-15)14(23)24/h1-4,10-13,15,20-22H,5-7H2,(H2,17,18)(H,23,24)/t10-,11-,12+,13-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -0.6