Molecule ID: 10238

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

Description: The molecule is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine 5'-phosphate, an acyl monophosphate and an acyl sulfate. It is a conjugate acid of a 5'-adenylyl sulfate(2-).

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](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][C][O][C@H1][Ring1][S][O]

InChI: InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 238.0 Ų
- LogP: -3.9