Molecule ID: 71464647

IUPAC Name: (2S)-2-azaniumyl-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroxybutanoate

Description: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate.

SMILES: Cc1nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2c1CC(O)[C@H](N)C(=O)O

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

InChI: InChI=1S/C18H24N6O8/c1-6-7(3-8(26)10(19)17(30)31)24-15(29)11-14(22(2)18(24)21-6)23(5-20-11)16-13(28)12(27)9(4-25)32-16/h5,8-10,12-13,16,25-28H,3-4,19H2,1-2H3,(H,30,31)/t8?,9-,10+,12-,13-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 214.0 Ų
- LogP: -4.1