Molecule ID: 25201625

IUPAC Name: (2S,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is an N-glycosyl compound that is N-benzyladenine in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a 6-alkylaminopurine and a N-glycosyl compound. It derives from an adenine.

SMILES: OC[C@H]1O[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 0.5