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72816-95-6 molecular structure
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3-benzyl-7-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

ChemBase ID: 176605
Molecular Formular: C13H12N4O3
Molecular Mass: 272.25938
Monoisotopic Mass: 272.09094026
SMILES and InChIs

SMILES:
c1(=O)[nH]c(=O)c2c(n1Cc1ccccc1)[nH]c(=O)n2C
Canonical SMILES:
O=c1[nH]c(=O)c2c(n1Cc1ccccc1)[nH]c(=O)n2C
InChI:
InChI=1S/C13H12N4O3/c1-16-9-10(14-12(16)19)17(13(20)15-11(9)18)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,14,19)(H,15,18,20)
InChIKey:
LGRZSXBOIJJXNO-UHFFFAOYSA-N

Cite this record

CBID:176605 http://www.chembase.cn/molecule-176605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-7-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
IUPAC Traditional name
3-benzyl-7-methyl-1,9-dihydropurine-2,6,8-trione
Synonyms
7,9-Dihydro-7-methyl-3-(phenylmethyl)-1H-purine-2,6,8(3H)-trione
N-Phenylmethyl-7-methyluric Acid
CAS Number
72816-95-6
PubChem SID
164232515
PubChem CID
12564844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P335775 external link Add to cart
PubChem 12564844 external link
Data Source Data ID Price
TRC
P335775 external link Add to cart Please log in.
Data Source Data ID
PubChem 12564844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.2504635  H Acceptors
H Donor LogD (pH = 5.5) 0.62690127 
LogD (pH = 7.4) 0.573032  Log P 0.6276323 
Molar Refractivity 80.0346 cm3 Polarizability 26.357746 Å3
Polar Surface Area 81.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Apperance
Off-White Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P335775 external link
Protected metabolite of Theobromine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tarka, S.M., et al.: Clin. Pharmacol. Therap., 34, 546 (1983)
  • • Bonati, M., et al.: Toxicology, 30, 327 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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