Molecule ID: 136032516

IUPAC Name: [(1S,2R)-1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-1,3-dihydroxypropan-2-yl] phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is a conjugate base of a 7,8-dihydroneopterin 2'-phosphate.

SMILES: N=c1nc([O-])c2c([nH]1)NCC([C@H](O)[C@@H](CO)OP(=O)([O-])O)=N2

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

InChI: InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 205.0 Ų
- LogP: -4.5