Molecule ID: 72193735

IUPAC Name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-3-ium-8-one

Description: The molecule is an iminium ion obtained by selective protonation at position 4 on the diazepin ring of dehydrocoformycin. It is thought to be the major species at pH 7.3. It is a conjugate base of a dehydrocoformycin.

SMILES: OC[C@H]1O[C@@H]([n+]2c[nH]c3c2=NC=NCC=3O)[C@H](O)[C@@H]1O

SELFIES: [O][C][C@H1][O][C@@H1][Branch1][S][N+1][=C][NH1][C][C][Ring1][Branch1][=N][C][=N][C][C][=Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]

InChI: InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/p+1/t6-,8-,9-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: -1.9