Molecule ID: 135398637

IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate

Description: The molecule is a guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-) and a guanosine 3',5'-bis(diphosphate)(5-).

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

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

InChI: InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

Molecular Properties:
- Polar Surface Area: 341.0 Ų
- LogP: -6.8