Temozolomide

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CAS Number

85622-93-1

Synonyms

3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide; 3,4-Dihydro-3-methyl-4-oxo-imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide; 3-Methyl-4-oxo-8-imidazolo[5,1-d][1,2,3,5]tetrazinecarboxamide; Methazolastone; NSC 362856; Sch 52365; Temodal; Temodar; TMZ

Molecular Formula

C6H6N6O2

Molecular Weight

194.15

API Name

Temozolomide

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 Number	85622-93-1
PubChem CID	5394
IUPAC Name	3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
Molecular Formula	C6H6N6O2
Molecular Weight	194.15
XLogP	-1.1
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	315

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

CAS: 85622-93-1

CID: 5394

Formula: C6H6N6O2

MW: 194.15

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	194.15
XLogP3	-1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	194.05522346
Monoisotopic Mass	194.05522346
Topological Polar Surface Area	106 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	315
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
FT28027-01	Temozolomide

Temozolomide

Chemical Information

Alternative Products

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