Molecule ID: 439415

IUPAC Name: 3-aminopropyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

Description: The molecule is the S-adenosyl derivative of methioninamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a sulfonium compound and a member of adenosines. It derives from a 3-methylthiopropylamine. It is a conjugate base of a S-adenosylmethioninaminium.

SMILES: C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

SELFIES: [C][S+1][Branch1][Branch1][C][C][C][N][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]

InChI: InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: -0.8