Molecule ID: 14431074

IUPAC Name: (4aR,6R,7R,7aS)-6-(4-amino-6-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxy-2-oxo-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 phosphate that is 7-deaza-cAMP substituted at position 8 by a chloro group. It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and an organochlorine compound. It derives from a tubercidin.

SMILES: Nc1ncnc2c1cc(Cl)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O

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

InChI: InChI=1S/C11H12ClN4O6P/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-7(17)8-5(21-11)2-20-23(18,19)22-8/h1,3,5,7-8,11,17H,2H2,(H,18,19)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: -1.0