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

• ChemBase ID: 153354
• Molecular Formular: C11H16IN5O4
• Molecular Mass: 409.18031
• Monoisotopic Mass: 409.02470202
• SMILES: Cn1cnc2c(c1=N)ncn2C1C(C(C(O1)CO)O)O.I
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncn(c2=N)C.I
• InChI: InChI=1S/C11H15N5O4.HI/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;1H
• InChIKey: HRVIETAHBNHGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34308-25-3
• MDL Number: MFCD00058140
• PubChem SID: 162247493; 24896978
• PubChem CID: 16219663

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
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H15N5O4 · HI