Molecule ID: 135440067

IUPAC Name: (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]azanium

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

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

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

InChI: InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: -2.4