Molecule ID: 136351789

IUPAC Name: [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of pppGp(2'->5')A; major species at pH 7.3.

SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2[nH]1

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

InChI: InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-52(38,39)48-13-11(32)7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-5/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 464.0 Ų
- LogP: -9.5