2-(hydroxymethyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolane-3,4-diol hydrochloride

• ChemBase ID: 153427
• Molecular Formular: C12H14ClN5O4
• Molecular Mass: 327.72366
• Monoisotopic Mass: 327.07343163
• SMILES: c1cn2cnc3c(c2n1)ncn3C1C(C(C(O1)CO)O)O.Cl
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1.Cl
• InChI: InChI=1S/C12H13N5O4.ClH/c18-3-6-8(19)9(20)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17;/h1-2,4-6,8-9,12,18-20H,3H2;1H
• InChIKey: YMQMOUIFFNWSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolane-3,4-diol hydrochloride
• IUPAC Traditional name: 2-(hydroxymethyl)-5-{imidazo[2,1-f]purin-3-yl}oxolane-3,4-diol hydrochloride
• Synonyms: 1,N6-Ethenoadenosine hydrochloride

Database IDs

• CAS Number: 36207-54-2
• MDL Number: MFCD00038986
• PubChem SID: 162247566
• PubChem CID: 24194936

CALCULATED PROPERTIES

• Acid pKa: 12.454003
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4443538
• LogD (pH = 7.4): -2.3464756
• Log P: -2.3450356
• Molar Refractivity: 69.5918 cm^3
• Polarizability: 27.245493 Å^3
• Polar Surface Area: 117.93 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

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H13N5O4 · HCl