Molecule ID: 91666337

IUPAC Name: (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Description: The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin.

SMILES: Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O

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

InChI: InChI=1S/C11H12BrN4O5PS/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-7(17)8-5(20-11)2-19-22(18,23)21-8/h1,3,5,7-8,11,17H,2H2,(H,18,23)(H2,13,14,15)/t5-,7-,8-,11-,22?/m1/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 0.4