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Temozolomide acid

CAS No.:
113942-30-6
Catalog Number:
AG000A4I
Molecular Formula:
C6H5N5O3
Molecular Weight:
195.1356
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
250mg
98%
1 week
United States
$116
- +
1g
95%
1 week
United States
$385
- +
Product Description
Catalog Number:
AG000A4I
Chemical Name:
Temozolomide acid
CAS Number:
113942-30-6
Molecular Formula:
C6H5N5O3
Molecular Weight:
195.1356
MDL Number:
MFCD12032160
IUPAC Name:
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
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)
InChI Key:
VVTMIOYTNALQAW-UHFFFAOYSA-N
SMILES:
OC(=O)c1ncn2c1nnn(c2=O)C
UNII:
M35A7FW55W
Properties
Complexity:
317  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.039g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
195.138g/mol
Monoisotopic Mass:
195.039g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4  
Literature
Title Journal
Synthesis and antitumor activity of 3-methyl-4-oxo-3,4-dihydroimidazo [5,1-d][1,2,3,5]tetrazine-8-carboxylates and -carboxamides. Molecules (Basel, Switzerland) 20101220
Properties