Molecule ID: 439831

IUPAC Name: (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide

Description: The molecule is a derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is a conjugate base of an O-demethylpuromycin(1+).

SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N=C(O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O

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

InChI: InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: -0.3