Molecule ID: 136093827

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

Description: The molecule is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. It is an epoxide and a pyrrolopyrimidine. It derives from a queuine. It is a conjugate base of an epoxyqueuine(1+).

SMILES: N=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: [N][=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)/t5-,6-,7-,8-,9+/m1/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: -3.0