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448184-46-1 molecular structure
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2-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

ChemBase ID: 166273
Molecular Formular: C21H28N6O4S
Molecular Mass: 460.54982
Monoisotopic Mass: 460.18927441
SMILES and InChIs

SMILES:
C1CNCCN1S(=O)(=O)c1ccc(c(c1)c1nn2c(c(=O)[nH]1)c(nc2CCC)C)OCC
Canonical SMILES:
CCCc1nc(c2n1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1)C
InChI:
InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)
InChIKey:
OKUKNGDVADFTHE-UHFFFAOYSA-N

Cite this record

CBID:166273 http://www.chembase.cn/molecule-166273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one
IUPAC Traditional name
2-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-5-methyl-7-propyl-3H-imidazo[4,3-f][1,2,4]triazin-4-one
Synonyms
1-[[3-(1,4-Dihydro-5-methyl-4-oxo-7-propylimidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonyl]-piperazine
N-Desethyl Vardenafil
CAS Number
448184-46-1
PubChem SID
162260406
PubChem CID
12018718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289950 external link Add to cart
PubChem 12018718 external link
Data Source Data ID Price
TRC
D289950 external link Add to cart Please log in.
Data Source Data ID
PubChem 12018718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.002052  H Acceptors
H Donor LogD (pH = 5.5) -1.292956 
LogD (pH = 7.4) 0.16100916  Log P 0.27335545 
Molar Refractivity 122.2515 cm3 Polarizability 46.475643 Å3
Polar Surface Area 117.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D289950 external link
A metabolite of Vardenafil, a phosphodiesterase 5 inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bischoff, E., et al.: J. Urol., 165, 1316 (2001)
  • • Kim, N.N., et al.: Life Sci., 69, 2249 (2001)
  • • Kendirci, M., et al.: Expert Opin. Pharmacother., 5, 923 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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