Molecule ID: 71464527

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]butanoate

Description: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(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[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][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H24N6O7/c1-7-9(4-3-8(19)17(29)30)24-15(28)11-14(22(2)18(24)21-7)23(6-20-11)16-13(27)12(26)10(5-25)31-16/h6,8,10,12-13,16,25-27H,3-5,19H2,1-2H3,(H,29,30)/t8-,10+,12+,13+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: -3.1