Molecule ID: 9687

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

Description: The molecule is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.

SMILES: CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N=C(O)CCC)ncnc21

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

InChI: InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: -0.5