Molecule ID: 440201

IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,3-dihydroxybenzoate

Description: The molecule is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It has a role as an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2,3-dihydroxybenzoyl 5'-adenylate(1-).

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)c2cccc(O)c2O)[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][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]

InChI: InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: -1.4