(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolane-3,4-diol

• ChemBase ID: 312883
• Molecular Formular: C11H15N5O4
• Molecular Mass: 281.2679
• Monoisotopic Mass: 281.11240399
• SMILES: OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1cnc2c(NC)ncnc12
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC
• InChI: InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
• InChIKey: VQAYFKKCNSOZKM-IOSLPCCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolane-3,4-diol
• IUPAC Traditional name: N6-methyladenosine
• Synonyms: N6-methyladenosine

Database IDs

• CAS Number: 1867-73-8

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.8837909
• LogD (pH = 7.4): -1.7905945
• Log P: -1.7892598
• Molar Refractivity: 68.689 cm^3
• Polarizability: 26.363787 Å^3
• Polar Surface Area: 125.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base