Molecule ID: 91666338

IUPAC Name: (4aR,6R,7R,7aS)-6-(4-aminopyrrolo[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-deazaadenine as the nucleobase (the Rp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.

SMILES: Nc1ncnc2c1ccn2[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][=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/C11H13N4O5PS/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(19-11)3-18-21(17,22)20-8/h1-2,4,6-8,11,16H,3H2,(H,17,22)(H2,12,13,14)/t6-,7-,8-,11-,21?/m1/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: -0.3