Molecule ID: 135463437

IUPAC Name: (1R,10R,12S,17R)-5-amino-11,11,14-trihydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-dien-7-one

Description: The molecule is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z. It has a role as an Escherichia coli metabolite. It is an organic heterotetracyclic compound, an oxacycle, an organonitrogen heterocyclic compound and a ketone hydrate.

SMILES: N=c1nc(O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2

SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring1][Branch2][C][Branch1][C][O][Branch1][C][O][C@@H1][Ring1][=C][N][Ring2][Ring1][Ring1]

InChI: InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: -4.0