Metabolite 5-(3-methyltriazen-1-yl) imidazole-4-carboxamide (MTIC)

Name

5-(3-methyltriazen-1-yl) imidazole-4-carboxamide (MTIC)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 194.1508
Monoisotopic: 194.055223466

Chemical Formula

C₆H₆N₆O₂

InChI Key

BPEGJWRSRHCHSN-UHFFFAOYSA-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)

IUPAC Name

3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide

SMILES

CN1N=NC2=C(N=CN2C1=O)C(N)=O

Reactions

Temozolomide

5-(3-methyltriazen-1-yl) imidazole-4-carboxamide (MTIC)
- 5-(3-methyltriazen-1-yl) imidazole-4-carboxamide (MTIC)
  
  5-aminoimidazole-4-carboxamide (AIC) and Methyl diazonium

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000f-5900000000-c57261fbff38ae5dbab0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0900000000-0fe0289cb76a1bd71a56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0072-0900000000-eaa1abc096d57c2524d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0900000000-c3c849ff0d960aa57b46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0wmi-2900000000-a50c0be5bfaaf9e23e34
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-2900000000-ee0c3a6077e1e8ceb30c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-5900000000-4542c34eb2483cc16474
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0900000000-0fe0289cb76a1bd71a56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0900000000-c3c849ff0d960aa57b46
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0072-0900000000-eaa1abc096d57c2524d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-2900000000-ee0c3a6077e1e8ceb30c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0wmi-2900000000-a50c0be5bfaaf9e23e34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-5900000000-4542c34eb2483cc16474
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.3431245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.4899245	predicted	DarkChem Lite v0.1.0
[M-H]-	139.03435	predicted	DeepCCS 1.0 (2019)
[M-H]-	143.3431245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.4899245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.3431245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.4899245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.3431245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.4899245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.3431245	predicted	DarkChem Lite v0.1.0
[M-H]-	143.4899245	predicted	DarkChem Lite v0.1.0
[M-H]-	139.03435	predicted	DeepCCS 1.0 (2019)
[M-H]-	139.03435	predicted	DeepCCS 1.0 (2019)
[M-H]-	139.03435	predicted	DeepCCS 1.0 (2019)
[M-H]-	139.03435	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.1459245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.2785245	predicted	DarkChem Lite v0.1.0
[M+H]+	141.39235	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.1459245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.2785245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.1459245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.2785245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.1459245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.2785245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.1459245	predicted	DarkChem Lite v0.1.0
[M+H]+	144.2785245	predicted	DarkChem Lite v0.1.0
[M+H]+	141.39235	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.39235	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.39235	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.39235	predicted	DeepCCS 1.0 (2019)
[M+Na]+	143.8525245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.6460245	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.18965	predicted	DeepCCS 1.0 (2019)
[M+Na]+	143.8525245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.6460245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.8525245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.6460245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.8525245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.6460245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.8525245	predicted	DarkChem Lite v0.1.0
[M+Na]+	143.6460245	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.18965	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.18965	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.18965	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.18965	predicted	DeepCCS 1.0 (2019)

External Links

PharmGKB: PA451609

Predicted Properties

Property	Value	Source
logP	-0.28	Chemaxon
pKa (Strongest Acidic)	10.46	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	105.94 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	47.86 m³·mol^-1	Chemaxon
Polarizability	16.88 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 5-(3-methyltriazen-1-yl) imidazole-4-carboxamide (MTIC)

Structure for 5-(3-methyltriazen-1-yl) imidazole-4-carboxamide (MTIC)

Collision Cross Sections (CCS)