Molecule ID: 46906033

IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[(8R)-8-hydroxy-1,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-3-ium-3-yl]oxolane-3,4-diol

Description: The molecule is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of a coformycin.

SMILES: OC[C@H]1O[C@@H](n2cnc3c2NC=[NH+]C[C@H]3O)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: -3.0