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81281-47-2 molecular structure
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1-amino-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 160059
Molecular Formular: C7H9N5O2
Molecular Mass: 195.17866
Monoisotopic Mass: 195.07562455
SMILES and InChIs

SMILES:
c1(=O)n(c(=O)c2c(n1C)ncn2C)N
Canonical SMILES:
Cn1cnc2c1c(=O)n(c(=O)n2C)N
InChI:
InChI=1S/C7H9N5O2/c1-10-3-9-5-4(10)6(13)12(8)7(14)11(5)2/h3H,8H2,1-2H3
InChIKey:
NAVLIYUAMBPQRQ-UHFFFAOYSA-N

Cite this record

CBID:160059 http://www.chembase.cn/molecule-160059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
1-amino-3,7-dimethylpurine-2,6-dione
Synonyms
1-Amino-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
NSC 367963
5-Amino-3,7-dimethylxanthine
CAS Number
81281-47-2
PubChem SID
162254194
PubChem CID
339843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A607870 external link Add to cart
PubChem 339843 external link
Data Source Data ID Price
TRC
A607870 external link Add to cart Please log in.
Data Source Data ID
PubChem 339843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0658668  LogD (pH = 7.4) -1.0657983 
Log P -1.0657973  Molar Refractivity 49.4186 cm3
Polarizability 17.488184 Å3 Polar Surface Area 84.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
White Solid 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 - A607870 external link
Intermediate for the synthesis of Theobromine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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