Molecule ID: 71627263

IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanylpurin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

Description: The molecule is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl sulfide. It derives from an adenosine 5'-monophosphate.

SMILES: CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

SELFIES: [C][S][C][=N][C][Branch1][=Branch2][N][C][C][=C][Branch1][C][C][C][=C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][N]

InChI: InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: -0.5