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Temozolomide

CAT: 1489-T9250-02Size: 5 gDry Ice: NoHazardous: No
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CAS Number
85622-93-1
Purity
0.98

Chemical Information

Temozolomide

Temozolomide is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has a role as an alkylating agent, an antineoplastic agent and a prodrug. It is a monocarboxylic acid amide, an imidazotetrazine and a triazene derivative.

CAS Number85622-93-1
PubChem CID5394
IUPAC Name3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
Molecular FormulaC6H6N6O2
Molecular Weight194.15
XLogP-1.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity315
SMILES
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N
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
Chemical Structure
2D Structure
2D structure of Temozolomide
CAS: 85622-93-1
CID: 5394
Formula: C6H6N6O2
MW: 194.15
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.15
XLogP3-1.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass194.05522346
Monoisotopic Mass194.05522346
Topological Polar Surface Area106 Ų
Heavy Atom Count14
Formal Charge0
Complexity315
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FT28027-01Temozolomide

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