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1196153-01-1 molecular structure
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N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide hydrate

ChemBase ID: 159085
Molecular Formular: C7H12N4O4
Molecular Mass: 216.19458
Monoisotopic Mass: 216.08585488
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c(c(c1=O)NC(=O)C)N)C.O
Canonical SMILES:
CC(=O)Nc1c(N)[nH]c(=O)n(c1=O)C.O
InChI:
InChI=1S/C7H10N4O3.H2O/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13;/h8H2,1-2H3,(H,9,12)(H,10,14);1H2
InChIKey:
UISWGTUSVPTGHL-UHFFFAOYSA-N

Cite this record

CBID:159085 http://www.chembase.cn/molecule-159085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide hydrate
IUPAC Traditional name
N-(4-amino-1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide hydrate
Synonyms
AAMU
5-Acetylamino-6-amino-3-methyluracil Hydrate
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL, HYDRATE
CAS Number
1196153-01-1
PubChem SID
162253220
PubChem CID
46779939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46779939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.756466  H Acceptors
H Donor LogD (pH = 5.5) -2.1979966 
LogD (pH = 7.4) -2.1998577  Log P -2.197973 
Molar Refractivity 56.8707 cm3 Polarizability 17.607262 Å3
Polar Surface Area 104.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Aqueous Hydrogen Chloride expand Show data source
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>350°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A168125 external link
Metabolite of Caffeine (C080100).

REFERENCES

REFERENCES

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  • • Wong, P., et al.: J. Pharm. Biomed. Anal., 28, 693 (2002)
  • • Nyeki, A., et al.: Brit. J. Clin. Pharmacol., 55, 62 (2002)
  • • Jetter, A., et al.: Eur. J. Clin. Pharmacol., 65, 411 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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