Temozolomide Acid

CAT: 1596-AR-T01409-02Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T01409-02Size:100 Units

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CAS Number

113942-30-6

Synonyms

3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid; Temozolomide-8-carboxylic Acid

Molecular Formula

C6H5N5O3

Molecular Weight

195.14

API Name

Temozolomide

Chemical Information

Temozolomide acid

CAS Number	113942-30-6
PubChem CID	11830328
IUPAC Name	3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
Molecular Formula	C6H5N5O3
Molecular Weight	195.14
XLogP	-0.4
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	317

SMILES

CN1C(=O)N2C=NC(=C2N=N1)C(=O)O

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

Chemical Structure

2D Structure

CAS: 113942-30-6

CID: 11830328

Formula: C6H5N5O3

MW: 195.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	195.14
XLogP3	-0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	195.03923904
Monoisotopic Mass	195.03923904
Topological Polar Surface Area	100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	317
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

Catalog	Name
406753	Temozolomide Acid
021337	Temozolomide Acid discontinued. See 289951
FT28027-01	Temozolomide