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1173022-61-1 molecular structure
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3-methyl-2,3,6,7-tetrahydro(2,4,5,6-13C4,1,3,9-15N3)-1H-purine-2,6-dione

ChemBase ID: 141766
Molecular Formular: C6H6N4O2
Molecular Mass: 173.08828605
Monoisotopic Mass: 173.05359948
SMILES and InChIs

SMILES:
C[15n]1[13c]2[13c]([13c](=O)[15nH][13c]1=O)[nH]c[15n]2
Canonical SMILES:
O=[13c]1[15nH][13c](=O)[13c]2[13c]([15n]1C)[15n]c[nH]2
InChI:
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/i3+1,4+1,5+1,6+1,8+1,9+1,10+1
InChIKey:
GMSNIKWWOQHZGF-UDDVCBLJSA-N

Cite this record

CBID:141766 http://www.chembase.cn/molecule-141766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2,3,6,7-tetrahydro(2,4,5,6-13C4,1,3,9-15N3)-1H-purine-2,6-dione
IUPAC Traditional name
3-methyl-1,7-dihydro(2,4,5,6-13C4,1,3,9-15N3)purine-2,6-dione
Synonyms
2,6-Dihydroxy-3-methylpurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3)
3-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N3
2,6-二羟基-3-甲基嘌呤-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3)
3-甲基黄嘌呤-2,4,5,6-13C4, 1,3,9-15N3
CAS Number
1173022-61-1
MDL Number
MFCD11656101
PubChem SID
162236000
PubChem CID
53442246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
705217 external link Add to cart Please log in.
Data Source Data ID
PubChem 53442246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.856556  H Acceptors
H Donor LogD (pH = 5.5) -0.9947106 
LogD (pH = 7.4) -1.1080608  Log P -0.9929977 
Molar Refractivity 40.0378 cm3 Polarizability 14.320092 Å3
Polar Surface Area 78.09 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
Mass Shift
M+7 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 172.99 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C4C2H615N3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705217 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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