Molecule ID: 439686

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

Description: The molecule is a coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is a conjugate acid of a dehydrocoformycin(1+).

SMILES: O=C1CN=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

SELFIES: [O][=C][C][N][=C][N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][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)/t6-,8-,9-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: -1.1