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56395-62-1 molecular structure
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1-(5-hydroxyhexyl)-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 171196
Molecular Formular: C15H24N4O3
Molecular Mass: 308.37606
Monoisotopic Mass: 308.18484065
SMILES and InChIs

SMILES:
c1(=O)n(c(=O)n(c2c1n(cn2)CCC)C)CCCCC(O)C
Canonical SMILES:
CCCn1cnc2c1c(=O)n(CCCCC(O)C)c(=O)n2C
InChI:
InChI=1S/C15H24N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10-11,20H,4-9H2,1-3H3
InChIKey:
CERFGCPAKWKZEK-UHFFFAOYSA-N

Cite this record

CBID:171196 http://www.chembase.cn/molecule-171196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-hydroxyhexyl)-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
1-(5-hydroxyhexyl)-3-methyl-7-propylpurine-2,6-dione
Synonyms
3,7-Dihydro-1-(5-hydroxyhexyl)-3-methyl-7-propyl-1H-purine-2,6-dione
A 720287
rac 5-Hydroxy Propentofylline
CAS Number
56395-62-1
PubChem SID
164227106
PubChem CID
9796631

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H952485 external link Add to cart
PubChem 9796631 external link
Data Source Data ID Price
TRC
H952485 external link Add to cart Please log in.
Data Source Data ID
PubChem 9796631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.683033  H Acceptors
H Donor LogD (pH = 5.5) 1.0820487 
LogD (pH = 7.4) 1.0820489  Log P 1.0820489 
Molar Refractivity 83.9259 cm3 Polarizability 31.315306 Å3
Polar Surface Area 78.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H952485 external link
A hydroxy metabolite of Propentofylline (P768700).

REFERENCES

REFERENCES

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  • • Andine, P., et al.: Br. J. Pharmacol., 100, 814 (1990)
  • • Fredholm, B., et al.: J. Neurochem., 62, 563 (1990)
  • • Grome, J., et al.: Brain Res., 740, 41 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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