(5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol

• ChemBase ID: 132181
• Molecular Formular: C11H15N5O4
• Molecular Mass: 281.2679
• Monoisotopic Mass: 281.11240399
• SMILES: Cn1cnc2c(c1=N)ncn2[C@H]1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1O[C@H](C(C1O)O)n1cnc2c1ncn(c2=N)C
• InChI: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5?,7?,8?,11-/m1/s1
• InChIKey: GFYLSDSUCHVORB-DFKYELRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol
• IUPAC Traditional name: (5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
• Synonyms: 1-Methyladenosine

Database IDs

• CAS Number: 15763-06-1
• MDL Number: MFCD00038421
• PubChem SID: 24896965; 162226458
• PubChem CID: 16219662

CALCULATED PROPERTIES

• Acid pKa: 12.454004
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.1019344
• LogD (pH = 7.4): -2.0929205
• Log P: -2.0928004
• Molar Refractivity: 79.0985 cm^3
• Polarizability: 25.742102 Å^3
• Polar Surface Area: 127.19 Å^2
• Rotatable Bonds: 2
• 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
• Storage Temperature: -20°C