5-[2-ethoxy-5-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 165802
• Molecular Formular: C34H38N8O6S
• Molecular Mass: 686.78052
• Monoisotopic Mass: 686.26350198
• SMILES: S(=O)(=O)(c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)c1ccc(c(c1)c1[nH]c(=O)c2c(n1)c(nn2C)CCC)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)c1ccc(c(c1)c1nc2c(CCC)nn(c2c(=O)[nH]1)C)OCC)C
• InChI: InChI=1S/C34H38N8O6S/c1-7-11-23-27-29(41(5)39-23)33(43)37-31(35-27)21-17-19(13-15-25(21)47-9-3)49(45,46)20-14-16-26(48-10-4)22(18-20)32-36-28-24(12-8-2)40-42(6)30(28)34(44)38-32/h13-18H,7-12H2,1-6H3,(H,35,37,43)(H,36,38,44)
• InChIKey: ZBSAXUCQFZBWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-ethoxy-5-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-[2-ethoxy-5-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 5-[2-Ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl]phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one; De(methypiperazinyl) Sildenafil Dimer Impurity

Database IDs

• CAS Number: 1346603-48-2
• PubChem SID: 162259935
• PubChem CID: 71315400

CALCULATED PROPERTIES

• Acid pKa: 8.980965
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 3.8836367
• LogD (pH = 7.4): 3.8738077
• Log P: 3.8837638
• Molar Refractivity: 211.2192 cm^3
• Polarizability: 69.709785 Å^3
• Polar Surface Area: 171.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 270-272°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D231215

A related dimeric impurity of Sildenafil (S435000).