Molecule ID: 12315238

IUPAC Name: 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

Description: The molecule is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. It is a nucleoside analogue and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.

SMILES: Nc1ncnc2c1c(C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C12H14N4O6/c13-9-6-4(12(20)21)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)22-11/h1,3,5,7-8,11,17-19H,2H2,(H,20,21)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: -1.8