Molecule ID: 135970739

IUPAC Name: 2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]propanoic acid

Description: The molecule is a purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. It derives from a 2'-deoxyguanosine.

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

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

InChI: InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5?,6-,7+,8+/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -0.5