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139755-85-4 molecular structure
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5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

ChemBase ID: 170637
Molecular Formular: C23H32N6O5S
Molecular Mass: 504.60238
Monoisotopic Mass: 504.21548915
SMILES and InChIs

SMILES:
n1c([nH]c2c(c1=O)n(nc2CCC)C)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CCO
Canonical SMILES:
CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CCO)C
InChI:
InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)
InChIKey:
NEYKRKVLEWKOBI-UHFFFAOYSA-N

Cite this record

CBID:170637 http://www.chembase.cn/molecule-170637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
IUPAC Traditional name
5-{2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-ylsulfonyl]phenyl}-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one
Synonyms
5-[2-Ethoxy-5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
Lodenafil
Hydroxyhomo Sildenafil
CAS Number
139755-85-4
PubChem SID
164226547
PubChem CID
4742795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H942840 external link Add to cart
PubChem 4742795 external link
Data Source Data ID Price
TRC
H942840 external link Add to cart Please log in.
Data Source Data ID
PubChem 4742795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2645335  H Acceptors
H Donor LogD (pH = 5.5) 0.67159647 
LogD (pH = 7.4) 0.813744  Log P 0.96818656 
Molar Refractivity 145.7328 cm3 Polarizability 50.984146 Å3
Polar Surface Area 129.36 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
183-185°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H942840 external link
A Sildenafil (S435000) analog, enhances male sexual function

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Antunes, J., et al.: Bioorg. Med. Chem., 16, 7599 (2008)
  • • Toque, H., et al.: Eur. J. Pharmacol., 591, 189 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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