Molecule ID: 135911936

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

Description: The molecule is a organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. It is a L-lysine derivative, an organic phosphoramidate, a member of acetamides and a methyl ester. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-).

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]

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)/t10-,11+,13+,14+,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 249.0 Ų
- LogP: -2.9