Home > Compound List > Compound details
33073-01-7 molecular structure
click picture or here to close

1,9-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 139262
Molecular Formular: C7H8N4O2
Molecular Mass: 180.16402
Monoisotopic Mass: 180.06472552
SMILES and InChIs

SMILES:
Cn1cnc2c1[nH]c(=O)n(c2=O)C
Canonical SMILES:
O=c1[nH]c2n(C)cnc2c(=O)n1C
InChI:
InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)
InChIKey:
XKZALMBJTMJPFU-UHFFFAOYSA-N

Cite this record

CBID:139262 http://www.chembase.cn/molecule-139262.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,9-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
1,9-dimethyl-3H-purine-2,6-dione
Synonyms
2,6-Dihydroxy-1,9-dimethylpurine
1,9-Dimethylxanthine
2,6-二羟基-1,9-二甲基嘌呤
1,9-二甲基黄嘌呤
CAS Number
33073-01-7
EC Number
251-367-0
MDL Number
MFCD00042775
Beilstein Number
180792
PubChem SID
24866165
162233510
PubChem CID
118395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
41762 external link Add to cart Please log in.
Data Source Data ID
PubChem 118395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.780246  H Acceptors
H Donor LogD (pH = 5.5) 0.20094119 
LogD (pH = 7.4) 0.20095345  Log P 0.20097102 
Molar Refractivity 45.4056 cm3 Polarizability 16.056028 Å3
Polar Surface Area 67.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
≥300 °C expand Show data source
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
Gene Information
rat ... Adora1(29290), Adora2a(25369) expand Show data source
Purity
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C7H8N4O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle