Molecule ID: 135398597

IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

Description: The molecule is a purine 2'-deoxyribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a 2'-deoxyguanosine 5'-monophosphate(2-). It is an enantiomer of a 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine. It is a tautomer of a 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol.

SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1

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

InChI: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: -3.0