Molecule ID: 135911933

IUPAC Name: [(2R,3S,4R,5S)-5-[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]phenyl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate. It is a conjugate base of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate.

SMILES: N=c1nc([O-])c2c([nH]1)NCC(CNc1ccc([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)cc1)=N2

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

InChI: InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: -3.3