Molecule ID: 71627202

IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)-2-sulfanylidene-1H-purin-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 thio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl thiol. It derives from an adenosine 5'-monophosphate.

SMILES: CC(C)=CCNc1nc(S)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O

SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][Branch1][C][S][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][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]

InChI: InChI=1S/C15H22N5O7PS/c1-7(2)3-4-16-12-9-13(19-15(29)18-12)20(6-17-9)14-11(22)10(21)8(27-14)5-26-28(23,24)25/h3,6,8,10-11,14,21-22H,4-5H2,1-2H3,(H2,23,24,25)(H2,16,18,19,29)/t8-,10-,11-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: -1.9