Molecule ID: 45266640

IUPAC Name: [(2R,3S,4R)-5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-6-iminopurin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Description: The molecule is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-D-ribosyl)-ATP.

SMILES: N=c1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 400.0 Ų
- LogP: -9.4