6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-1-ium-1-olate

• ChemBase ID: 109753
• Molecular Formular: C10H13N5O5
• Molecular Mass: 283.24072
• Monoisotopic Mass: 283.09166854
• SMILES: Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[n+](c2N)[O-]
• InChI: InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1
• InChIKey: VYSCKHGOLQAMAT-KQYNXXCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-1-ium-1-olate
• IUPAC Traditional name: 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-1-ium-1-olate; adenosine, 1-oxide
• Synonyms: ADENOSINE-N'-OXIDE

Database IDs

• PubChem SID: 162106336
• PubChem CID: 459896

CALCULATED PROPERTIES

• Acid pKa: 12.453252
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.7441905
• LogD (pH = 7.4): -2.7438881
• Log P: -2.7438805
• Molar Refractivity: 65.1047 cm^3
• Polarizability: 25.10429 Å^3
• Polar Surface Area: 152.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05212447

MP Biomedicals Rare Chemical collection