N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-4-methoxybenzamide

• ChemBase ID: 131821
• Molecular Formular: C18H19N5O6
• Molecular Mass: 401.37336
• Monoisotopic Mass: 401.13353335
• SMILES: COc1ccc(cc1)C(=O)Nc1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H19N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-26H,6H2,1H3,(H,19,20,22,27)
• InChIKey: YDVLBCYELIMFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-4-methoxybenzamide
• IUPAC Traditional name: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}-4-methoxybenzamide
• Synonyms: N6-Anisoyladenosine

Database IDs

• CAS Number: 56883-05-7
• MDL Number: MFCD00056985
• PubChem SID: 162226098; 24891008
• PubChem CID: 4005368

CALCULATED PROPERTIES

• Acid pKa: 8.731558
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.3284704
• LogD (pH = 7.4): -0.34663817
• Log P: -0.32782438
• Molar Refractivity: 100.4919 cm^3
• Polarizability: 38.51046 Å^3
• Polar Surface Area: 151.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter