[(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy]phosphonic acid sodium

• ChemBase ID: 153486
• Molecular Formular: C12H14N5NaO7P
• Molecular Mass: 394.232391
• Monoisotopic Mass: 394.05285372
• SMILES: c1cn2cnc3c(c2n1)ncn3C1C(C(C(O1)COP(=O)(O)O)O)O.[Na]
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1ncn1c2ncc1)COP(=O)(O)O.[Na]
• InChI: InChI=1S/C12H14N5O7P.Na/c18-8-6(3-23-25(20,21)22)24-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17;/h1-2,4-6,8-9,12,18-19H,3H2,(H2,20,21,22)
• InChIKey: FLEUQZMBXGOWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy]phosphonic acid sodium
• IUPAC Traditional name: (3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxyphosphonic acid sodium
• Synonyms: 1,N6-Ethenoadenosine 5′-monophosphate disodium salt

Database IDs

• CAS Number: 103213-41-8
• MDL Number: MFCD00037837
• PubChem SID: 24894688; 162247625
• PubChem CID: 16219333

CALCULATED PROPERTIES

• Acid pKa: 1.2437123
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -4.880222
• LogD (pH = 7.4): -5.9986105
• Log P: -4.6200185
• Molar Refractivity: 80.4647 cm^3
• Polarizability: 31.763147 Å^3
• Polar Surface Area: 164.46 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

Product Information

• Linear Formula: C12H12N5O7PNa2