[(3-hydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy]phosphonic acid sodium

• ChemBase ID: 130946
• Molecular Formular: C12H14N5NaO6P
• Molecular Mass: 378.232991
• Monoisotopic Mass: 378.0579391
• SMILES: c1cn2cnc3c(c2n1)ncn3C1CC(C(O1)COP(=O)(O)O)O.[Na]
• Canonical SMILES: OC1CC(OC1COP(=O)(O)O)n1cnc2c1ncn1c2ncc1.[Na]
• InChI: InChI=1S/C12H14N5O6P.Na/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17;/h1-2,5-9,18H,3-4H2,(H2,19,20,21)
• InChIKey: CRICDNLLDOSMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-hydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy]phosphonic acid sodium
• IUPAC Traditional name: (3-hydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxyphosphonic acid sodium
• Synonyms: 1,N6-Etheno-2′-deoxyadenosine 5′-monophosphate sodium salt

Database IDs

• CAS Number: 103213-55-4
• MDL Number: MFCD00056768
• PubChem SID: 162225224; 24894534
• PubChem CID: 16219316

CALCULATED PROPERTIES

• Acid pKa: 1.2516961
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.9783697
• LogD (pH = 7.4): -5.0915956
• Log P: -3.7179263
• Molar Refractivity: 78.954 cm^3
• Polarizability: 31.056107 Å^3
• Polar Surface Area: 144.23 Å^2
• Rotatable Bonds: 4
• 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