Molecule ID: 136662822

IUPAC Name: [5-[(4-hydroxyphenyl)methyl]-2,4-dioxo-6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]imino-1,3-diazinan-5-yl]azanium

Description: The molecule is an organic cation obtained by protonation of the 5-amino group of 5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil.

SMILES: [NH3+]C1(Cc2ccc(O)cc2)C(O)=NC(O)=NC1=NC[C@H](O)[C@H](O)[C@H](O)CO

SELFIES: [NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][Branch1][C][O][=N][C][Ring1][S][=N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]

InChI: InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p+1/t10-,11+,12-,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: -3.0