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113942-30-6 molecular structure
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3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxylic acid

ChemBase ID: 178137
Molecular Formular: C6H5N5O3
Molecular Mass: 195.1356
Monoisotopic Mass: 195.03923905
SMILES and InChIs

SMILES:
c12n(c(=O)n(nn1)C)cnc2C(=O)O
Canonical SMILES:
OC(=O)c1ncn2c1nnn(c2=O)C
InChI:
InChI=1S/C6H5N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2H,1H3,(H,12,13)
InChIKey:
VVTMIOYTNALQAW-UHFFFAOYSA-N

Cite this record

CBID:178137 http://www.chembase.cn/molecule-178137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxylic acid
IUPAC Traditional name
3-methyl-4-oxoimidazo[4,3-d][1,2,3,5]tetrazine-8-carboxylic acid
Synonyms
3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
3,4-Dihydro-3-methyl-4-oxo-imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic Acid
3-Methyl-4-oxo-8-imidazolo[5,1-d][1,2,3,5]tetrazinecarboxylic Acid
Temozolomide-8-carboxylic Acid
Temozolomide Acid
CAS Number
113942-30-6
MDL Number
MFCD12032160
PubChem SID
164234047
PubChem CID
11830328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11830328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.264134  H Acceptors
H Donor LogD (pH = 5.5) -1.6924331 
LogD (pH = 7.4) -2.9090495  Log P 0.52440447 
Molar Refractivity 46.0387 cm3 Polarizability 15.641977 Å3
Polar Surface Area 100.15 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
White Solid expand Show data source
Melting Point
166-168°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T017780 external link
A metabolite of Temozolomide (T017775) as antitumor agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Schulman, M., et al.: J. Biol. Chem., 196, 513 (1952)
  • • Stevens, M., et al.: Cancer Res., 47, 5846 (1952)
  • • Baker, S., et al.: Clin. Cancer Res., 5, 309 (1952)
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PATENTS

PATENTS

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INTERNET

INTERNET

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