2-hydroxy-4-(hydroxymethyl)-6-{3H-imidazo[2,1-f]purin-3-yl}-tetrahydro-2H-1,3,5,2λ5-furo[3,4-d][1,3,2λ5]dioxaphosphol-2-one sodium

• ChemBase ID: 153487
• Molecular Formular: C12H12N5NaO6P
• Molecular Mass: 376.217111
• Monoisotopic Mass: 376.04228904
• SMILES: c1cn2cnc3c(c2n1)ncn3C1C2C(C(O1)CO)OP(=O)(O2)O.[Na]
• Canonical SMILES: OCC1OC(C2C1OP(=O)(O2)O)n1cnc2c1ncn1c2ncc1.[Na]
• InChI: InChI=1S/C12H12N5O6P.Na/c18-3-6-8-9(23-24(19,20)22-8)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17;/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)
• InChIKey: UDOSCLWTVXQDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(hydroxymethyl)-6-{3H-imidazo[2,1-f]purin-3-yl}-tetrahydro-2H-1,3,5,2λ^5-furo[3,4-d][1,3,2λ^5]dioxaphosphol-2-one sodium
• IUPAC Traditional name: 2-hydroxy-4-(hydroxymethyl)-6-{imidazo[2,1-f]purin-3-yl}-tetrahydro-1,3,5,2λ^5-furo[3,4-d][1,3,2λ^5]dioxaphosphol-2-one sodium
• Synonyms: 1,N6-Ethenoadenosine 3′:5′-cyclic monophosphate sodium salt

Database IDs

• CAS Number: 103213-51-0
• MDL Number: MFCD00056766
• PubChem SID: 24894461; 162247626
• PubChem CID: 16219310

CALCULATED PROPERTIES

• Acid pKa: 1.7645544
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.903429
• LogD (pH = 7.4): -3.9477022
• Log P: -3.5545523
• Molar Refractivity: 76.6857 cm^3
• Polarizability: 30.591778 Å^3
• Polar Surface Area: 133.23 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

Product Information

• Linear Formula: C12H11N5O6PNa