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5415-44-1 molecular structure
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1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

ChemBase ID: 130971
Molecular Formular: C8H10N4O3
Molecular Mass: 210.19
Monoisotopic Mass: 210.0752902
SMILES and InChIs

SMILES:
Cn1c2c([nH]c1=O)n(c(=O)n(c2=O)C)C
Canonical SMILES:
Cn1c(=O)[nH]c2c1c(=O)n(c(=O)n2C)C
InChI:
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
InChIKey:
BYXCFUMGEBZDDI-UHFFFAOYSA-N

Cite this record

CBID:130971 http://www.chembase.cn/molecule-130971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
IUPAC Traditional name
1,3,7-trimethyluric acid
Synonyms
1,3,7-Trimethyluric acid
2,6,8-Trihydroxy-1,3,7-trimethylpurine
2,6,8-三羟基-1,3,7-三甲基嘌呤
1,3,7-三甲基尿酸
CAS Number
5415-44-1
EC Number
226-507-9
MDL Number
MFCD00042773
Beilstein Number
20503
PubChem SID
162225249
24889669
PubChem CID
79437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.46398  H Acceptors
H Donor LogD (pH = 5.5) -0.87360084 
LogD (pH = 7.4) -0.90630645  Log P -0.8731647 
Molar Refractivity 60.3187 cm3 Polarizability 18.721313 Å3
Polar Surface Area 72.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
≥300 °C expand Show data source
RTECS
UP0783750 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C8H10N4O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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