Molecule ID: 9802422

IUPAC Name: (4aR,6R,7R,7aS)-6-(6-amino-8-bromopurin-9-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 8-bromoadenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, a member of purines and an organobromine compound. It derives from a 3',5'-cyclic AMP.

SMILES: Nc1ncnc2c1nc(Br)n2[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][N][=C][Branch1][C][Br][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/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22?/m1/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: 0.2