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33868-03-0 molecular structure
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1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

ChemBase ID: 131599
Molecular Formular: C7H8N4O3
Molecular Mass: 196.16342
Monoisotopic Mass: 196.05964014
SMILES and InChIs

SMILES:
Cn1c2c([nH]c1=O)[nH]c(=O)n(c2=O)C
Canonical SMILES:
Cn1c(=O)[nH]c2c1c(=O)n(c(=O)[nH]2)C
InChI:
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChIKey:
NOFNCLGCUJJPKU-UHFFFAOYSA-N

Cite this record

CBID:131599 http://www.chembase.cn/molecule-131599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
IUPAC Traditional name
1,7-dimethyluric acid
Synonyms
1,7-Dimethyluric acid
1,7-Dimethyl-2,6,8-trihydroxypurine
1,7-二甲基-2,6,8-三羟基嘌呤
1,7-二甲基尿酸
CAS Number
33868-03-0
EC Number
251-706-2
MDL Number
MFCD00005713
Beilstein Number
219682
PubChem SID
24894111
162225877
24865226
PubChem CID
91611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.158457  H Acceptors
H Donor LogD (pH = 5.5) -1.0977547 
LogD (pH = 7.4) -1.1636212  Log P -1.0968409 
Molar Refractivity 55.422 cm3 Polarizability 16.91411 Å3
Polar Surface Area 81.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~95% (HPLC) expand Show data source
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C7H8N4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 40407 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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