Molecule ID: 138388141

IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R)-17,26-bis(6-aminopurin-9-yl)-9,18,27-trihydroxy-3,12,21-trioxido-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3lambda5,12lambda5,21lambda5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]-1H-purin-6-one

Description: The molecule is a cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3.

SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)([O-])O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1

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

InChI: InChI=1S/C30H36N15O19P3/c31-21-12-23(36-4-34-21)43(6-38-12)27-15(46)18-10(60-27)2-57-67(54,55)64-20-11(61-29(17(20)48)45-8-40-14-25(45)41-30(33)42-26(14)49)3-58-66(52,53)63-19-9(1-56-65(50,51)62-18)59-28(16(19)47)44-7-39-13-22(32)35-5-37-24(13)44/h4-11,15-20,27-29,46-48H,1-3H2,(H,50,51)(H,52,53)(H,54,55)(H2,31,34,36)(H2,32,35,37)(H3,33,41,42,49)/p-3/t9-,10-,11-,15-,16-,17-,18-,19-,20-,27-,28-,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 489.0 Ų
- LogP: -8.7