Molecule ID: 136351785

IUPAC Name: (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]azanium

Description: The molecule is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an epoxyqueuine.

SMILES: [NH2+]=c1nc(O)c2c(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c[nH]c2[nH]1

SELFIES: [NH2+1][=C][N][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][=C][NH1][C][=Ring1][#C][NH1][Ring2][Ring1][Ring2]

InChI: InChI=1S/C12H15N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,5-9,14,18-19H,1H2,(H4,13,15,16,17,20)/p+1/t5-,6-,7-,8-,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: -3.0