Molecule ID: 135911935

IUPAC Name: [[(5S)-5-acetamido-6-methoxy-6-oxohexyl]amino]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate

Description: The molecule is an organic phosphoramidate anion obtained by removal of the proton from the phosphoramidate OH group of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester; major species at pH 7.3. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester.

SMILES: COC(=O)[C@H](CCCCNP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(=N)[nH]c32)[C@H](O)[C@@H]1O)N=C(C)[O-]

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

InChI: InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1/t10-,11+,13+,14+,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 252.0 Ų
- LogP: -3.0