2-({2-hydroxy-5-[N-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)carboximidoyl]phenyl}(4-hydroxyphenyl)(13C)methyl)-4-[N-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)carboximidoyl]phenol

• ChemBase ID: 179566
• Molecular Formular: C25H22N10O3
• Molecular Mass: 513.48534451
• Monoisotopic Mass: 513.19769913
• SMILES: c1cc(ccc1[13CH](c1c(ccc(c1)[13CH]=Nn1nnnc1C)O)c1cc(ccc1O)[13CH]=Nn1c(nnn1)C)O
• Canonical SMILES: Oc1ccc(cc1)[13CH](c1cc(ccc1O)[13CH]=Nn1nnnc1C)c1cc(ccc1O)[13CH]=Nn1nnnc1C
• InChI: InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3/i13+1,14+1,25+1
• InChIKey: BLUJRJMLDHEMRX-LCKACMRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-hydroxy-5-[N-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)carboximidoyl]phenyl}(4-hydroxyphenyl)(^1^3C)methyl)-4-[N-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)carboximidoyl]phenol
• IUPAC Traditional name: 2-({2-hydroxy-5-[N-(5-methyl-1,2,3,4-tetrazol-1-yl)carboximidoyl]phenyl}(4-hydroxyphenyl)(^1^3C)methyl)-4-[N-(5-methyl-1,2,3,4-tetrazol-1-yl)carboximidoyl]phenol
• Synonyms: 2,2'-[(4-Hydroxyphenyl)methylene]bis[4-[[(5-methyl-1H-tetrazol-1-yl)imino]methyl]phenol-13C3; VP 14637-13C3

Database IDs

• PubChem SID: 164235476
• PubChem CID: 71752989

CALCULATED PROPERTIES

• Acid pKa: 8.826534
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 2.272923
• LogD (pH = 7.4): 2.2571084
• Log P: 2.2731266
• Molar Refractivity: 166.6209 cm^3
• Polarizability: 51.095654 Å^3
• Polar Surface Area: 172.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - V785002

Labelled VP 14637 (V785000). Human respiratory syncytial virus (HRSV) is a major respiratory viral pathogen causing moderate to severe upper and lower respiratory tract infections in all ages and across a wide range of patient populations. VP-14637 and JN

REFERENCES

• Andries, K., et al.: Antiviral Res., 60, 209 (2003)
• Douglas, J., et al.: J. Virol., 77, 5054 (2003)
• Cianci, C., et al.: Antimicrob. Agents Chemother., 48, 413 (2003)