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856190-47-1 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]pyrimidine-7-thione

ChemBase ID: 129648
Molecular Formular: C23H32N6O3S2
Molecular Mass: 504.66858
Monoisotopic Mass: 504.19773091
SMILES and InChIs

SMILES:
CCCc1c2c(c(=S)nc([nH]2)c2cc(ccc2OCC)S(=O)(=O)N2C[C@H](N[C@H](C2)C)C)n(n1)C
Canonical SMILES:
CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C
InChI:
InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+
InChIKey:
SCLUKEPFXXPARW-GASCZTMLSA-N

Cite this record

CBID:129648 http://www.chembase.cn/molecule-129648.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]pyrimidine-7-thione
IUPAC Traditional name
sulfoaildenafil
Synonyms
Thioaildenafil
Thiomethisosildenafil
Sulfoaildenafil
(3R,5S)-rel-1-[[3-(4,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-3,5-dimethyl-piperazine
Sulfoaildenafil
Thioaildenafil
CAS Number
856190-47-1
PubChem SID
162223937
PubChem CID
56841591
Wikipedia Title
Sulfoaildenafil

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
T344365 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.423087  H Acceptors
H Donor LogD (pH = 5.5) 0.73511237 
LogD (pH = 7.4) 2.2504532  Log P 2.3347619 
Molar Refractivity 150.9743 cm3 Polarizability 53.67332 Å3
Polar Surface Area 100.85 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
Apperance
Yellow Solid expand Show data source
Melting Point
182-185°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

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - T344365 external link
A new Sildenafil (S435000) analogue.

REFERENCES

REFERENCES

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  • • Balayssac, S., et al.: J. Pharm. Biomed. Anal., 50, 602 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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