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496835-35-9 molecular structure
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5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

ChemBase ID: 125658
Molecular Formular: C23H32N6O4S
Molecular Mass: 488.60298
Monoisotopic Mass: 488.22057453
SMILES and InChIs

SMILES:
O=S(=O)(c1cc(c2nc(=O)c3c([nH]2)c(nn3C)CCC)c(OCC)cc1)N1C[C@H](N[C@@H](C)C1)C
Canonical SMILES:
CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C
InChI:
InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+
InChIKey:
NFSWSZIPXJAYLR-GASCZTMLSA-N

Cite this record

CBID:125658 http://www.chembase.cn/molecule-125658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
IUPAC Traditional name
aildenafil
Synonyms
Methisosildenafil
Aildenafil
rel-5-[5-[[(3R,5S)-3,5-Dimethyl-1-piperazinyl]sulfonyl]-2-ethoxyphenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
Aildenafil
Dimethylsildenafil
Methisosildenafil
CAS Number
496835-35-9
PubChem SID
162220008
PubChem CID
10141109
16721107
Chemspider ID
8316620
Wikipedia Title
Aildenafil

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
M225935 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9884095  H Acceptors
H Donor LogD (pH = 5.5) 0.50509125 
LogD (pH = 7.4) 1.7131164  Log P 1.6552975 
Molar Refractivity 142.9834 cm3 Polarizability 50.329 Å3
Polar Surface Area 117.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
200-202°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

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - M225935 external link
A new Sildenafil (S435000) analogue detected as an adulterant in an herbal dietary supplement.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gratz, S., et al.: J. Pharm. Biomed. Anal., 36, 525 (2004)
  • • Lai, K., et al.: J. Food Drug Anal., 14, 19 (2004)
  • • Oh, S., et al.: J. Toxicol. Environ. Health, 69, 1951 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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