2-(hydroxymethyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-ol

• ChemBase ID: 132264
• Molecular Formular: C12H13N5O3
• Molecular Mass: 275.26332
• Monoisotopic Mass: 275.1018393
• SMILES: c1cn2cnc3c(c2n1)ncn3C1CC(C(O1)CO)O
• Canonical SMILES: OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1
• InChI: InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2
• InChIKey: XQQIMTUYVDUWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-ol
• IUPAC Traditional name: 2-(hydroxymethyl)-5-{imidazo[2,1-f]purin-3-yl}oxolan-3-ol
• Synonyms: 1,N6-Etheno-2′-deoxyadenosine

Database IDs

• CAS Number: 68498-25-9
• MDL Number: MFCD00056769
• PubChem SID: 162226541; 24894542
• PubChem CID: 4250940

CALCULATED PROPERTIES

• Acid pKa: 13.886744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5439609
• LogD (pH = 7.4): -1.4458379
• Log P: -1.4443976
• Molar Refractivity: 68.0811 cm^3
• Polarizability: 26.568136 Å^3
• Polar Surface Area: 97.7 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