Molecule ID: 71581127

IUPAC Name: (2S)-2-azaniumyl-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-methyl-9-oxo-5H-imidazo[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 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.

SMILES: Cc1nc2[nH]c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2c1CC[C@H](N)C(=O)O

SELFIES: [C][C][N][=C][NH1][C][=C][Branch2][Ring1][=N][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][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H23N6O10P/c1-6-8(3-2-7(18)16(27)28)23-14(26)10-13(21-17(23)20-6)22(5-19-10)15-12(25)11(24)9(33-15)4-32-34(29,30)31/h5,7,9,11-12,15,24-25H,2-4,18H2,1H3,(H,20,21)(H,27,28)(H2,29,30,31)/t7-,9+,11+,12+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -6.0