Molecule ID: 14820027

IUPAC Name: (4aR,6R,7R,7aS)-2-hydroxy-6-(1-hydroxy-6-iminopurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Description: The molecule is a 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. It is a N-oxide, a 3',5'-cyclic purine nucleotide and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.

SMILES: N=c1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1O

SELFIES: [N][=C][C][N][=C][N][Branch2][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][C][=Ring1][P][N][=C][N][Ring2][Ring1][Branch1][O]

InChI: InChI=1S/C10H12N5O7P/c11-8-5-9(13-3-15(8)17)14(2-12-5)10-6(16)7-4(21-10)1-20-23(18,19)22-7/h2-4,6-7,10-11,16-17H,1H2,(H,18,19)/t4-,6-,7-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: -3.0