Molecule ID: 10214

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate

Description: The molecule is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It derives from a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O

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

InChI: InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: -5.0