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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:37 UTC

Update Date

2023-02-21 17:16:33 UTC

HMDB ID

HMDB0003162

Secondary Accession Numbers

HMDB03162

Metabolite Identification

Common Name

7-Methylhypoxanthine

Description

7-Methylhypoxanthine, also known as 7-methyl-7H-purin-6-ol, belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 7-Methylhypoxanthine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Methyl-hypoxanthine	ChEBI
1, 7-Dihydro-7-methyl-6H-purin-6-one	HMDB
7-Methyl-6-hydroxypurine	HMDB
7-Methyl-7H-purin-6-ol	HMDB

Chemical Formula

C₆H₆N₄O

Average Molecular Weight

150.138

Monoisotopic Molecular Weight

150.054160834

IUPAC Name

7-methyl-6,7-dihydro-3H-purin-6-one

Traditional Name

7-methylhypoxanthine

CAS Registry Number

1006-08-2

SMILES

CN1C=NC2=C1C(=O)N=CN2

InChI Identifier

InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)

InChI Key

CBQMKYHLDADRLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

6-oxopurine
Hypoxanthine
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Vinylogous amide
Heteroaromatic compound
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.16 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-0.14	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.28 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.51 m³·mol⁻¹	ChemAxon
Polarizability	13.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	128.799	31661259
DarkChem	[M-H]-	128.016	31661259
DeepCCS	[M+H]+	126.714	30932474
DeepCCS	[M-H]-	123.911	30932474
DeepCCS	[M-2H]-	160.691	30932474
DeepCCS	[M+Na]+	135.775	30932474
AllCCS	[M+H]+	131.4	32859911
AllCCS	[M+H-H2O]+	126.7	32859911
AllCCS	[M+NH4]+	135.7	32859911
AllCCS	[M+Na]+	137.0	32859911
AllCCS	[M-H]-	127.9	32859911
AllCCS	[M+Na-2H]-	128.9	32859911
AllCCS	[M+HCOO]-	130.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Methylhypoxanthine	CN1C=NC2=C1C(=O)N=CN2	2252.5	Standard polar	33892256
7-Methylhypoxanthine	CN1C=NC2=C1C(=O)N=CN2	1624.1	Standard non polar	33892256
7-Methylhypoxanthine	CN1C=NC2=C1C(=O)N=CN2	1930.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Methylhypoxanthine,1TMS,isomer #1	CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C	1841.9	Semi standard non polar	33892256
7-Methylhypoxanthine,1TMS,isomer #1	CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C	1967.9	Standard non polar	33892256
7-Methylhypoxanthine,1TMS,isomer #1	CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C	2430.5	Standard polar	33892256
7-Methylhypoxanthine,1TBDMS,isomer #1	CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	2089.9	Semi standard non polar	33892256
7-Methylhypoxanthine,1TBDMS,isomer #1	CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	2153.6	Standard non polar	33892256
7-Methylhypoxanthine,1TBDMS,isomer #1	CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C	2486.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylhypoxanthine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3900000000-f47a3e1c4d42660eb203	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methylhypoxanthine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 10V, Positive-QTOF	splash10-0udi-0900000000-9b5611209ee43172745f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Positive-QTOF	splash10-0udi-0900000000-8d2d9525ef1b54996f9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Positive-QTOF	splash10-0kgk-9200000000-c2e598bc6d6fcb59a46c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 10V, Negative-QTOF	splash10-0002-0900000000-d7c144f21a30382f4ff6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Negative-QTOF	splash10-0002-0900000000-87c9d0cd59343cc0e3e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Negative-QTOF	splash10-001l-9200000000-c93a2138a20a4f763491	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 10V, Positive-QTOF	splash10-0udi-0900000000-d3116843b691b79a17a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Positive-QTOF	splash10-0udi-0900000000-8797bc739e7ea602c921	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Positive-QTOF	splash10-00lu-9100000000-d491d3fdc51869d508b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 10V, Negative-QTOF	splash10-0002-0900000000-7d7a593d37eaac9d72fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Negative-QTOF	splash10-00dj-1900000000-e9297726582e5c635677	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Negative-QTOF	splash10-006x-9400000000-5adb77fced9f8af2b165	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023117

KNApSAcK ID

Not Available

Chemspider ID

59478

KEGG Compound ID

Not Available

BioCyc ID

CPD-19524

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66089

PDB ID

Not Available

ChEBI ID

145737

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7-Methylhypoxanthine (HMDB0003162)

MOL for HMDB0003162 (7-Methylhypoxanthine)

3D MOL for HMDB0003162 (7-Methylhypoxanthine)

3D SDF for HMDB0003162 (7-Methylhypoxanthine)

3D-SDF for HMDB0003162 (7-Methylhypoxanthine)

PDB for HMDB0003162 (7-Methylhypoxanthine)

3D PDB for HMDB0003162 (7-Methylhypoxanthine)

SMILES for HMDB0003162 (7-Methylhypoxanthine)

INCHI for HMDB0003162 (7-Methylhypoxanthine)

Structure for HMDB0003162 (7-Methylhypoxanthine)

3D Structure for HMDB0003162 (7-Methylhypoxanthine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra