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208107-14-6 molecular structure
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3-(2H3)methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide

ChemBase ID: 178136
Molecular Formular: C6H6N6O2
Molecular Mass: 194.15084
Monoisotopic Mass: 194.05522346
SMILES and InChIs

SMILES:
c12n(c(=O)n(nn1)C)cnc2C(=O)N
Canonical SMILES:
NC(=O)c1ncn2c1nnn(c2=O)C
InChI:
InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
InChIKey:
BPEGJWRSRHCHSN-UHFFFAOYSA-N

Cite this record

CBID:178136 http://www.chembase.cn/molecule-178136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H3)methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide
IUPAC Traditional name
3-(2H3)methyl-4-oxoimidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide
Synonyms
3,4-Dihydro-3-(methyl-d3)-4-oxo-imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide
3-(Methyl-d3)-4-oxo-8-imidazolo[5,1-d][1,2,3,5]tetrazinecarboxamide
Methazolastone-d3
NSC 362856-d3
Sch 52365-d3
Temodal-d3
Temodar-d3
Temozolomide-d3
CAS Number
208107-14-6
PubChem SID
164234046
PubChem CID
10488155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T017777 external link Add to cart
PubChem 10488155 external link
Data Source Data ID Price
TRC
T017777 external link Add to cart Please log in.
Data Source Data ID
PubChem 10488155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.51155  H Acceptors
H Donor LogD (pH = 5.5) -0.2825344 
LogD (pH = 7.4) -0.28223866  Log P -0.28253815 
Molar Refractivity 47.8609 cm3 Polarizability 16.08489 Å3
Polar Surface Area 105.94 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
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>177°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T017777 external link
Labelled Temozolomide (T017775). Imidazotetrazine alkylating agent. An antineoplastic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Newlands, E.S., et al.: Cancer Treat. Rev., 23, 35 (1997)
  • • Kim, C., et al.: J. Biol. Chem., 274, 1233 (1997)
  • • Hait, W., et al.: Cancer Res., 69, 1263 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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