Basic information
- CAS
2958-98-7- Standard SMILES
Cn1c(N)nc(=O)c2[nH]cnc21- InChIKey
XHBSBNYEHDQRCP-UHFFFAOYSA-N- Molecular formula
- C6H7N5O
- Average molar mass
- 165.15 g/mol
- Monoisotopic mass
- 165.06505986
Overview
2-amino-3-methyl-3,7-dihydro-6H-purin-6-one is a 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is a tautomer of a 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one and a 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one.
Names & identifiers
- Preferred name
- 3-Methylguanine
- IUPAC
- 2-amino-3-methyl-7H-purin-6-one
- English name
- 3-METHYLGUANINE
- Molecular formula
- C6H7N5O
- Molecular weight
- 165.15
Names & synonyms
3-Methylguanine2958-98-7N3-Methylguanine2-Amino-3-methyl-3,7-dihydro-6H-purin-6-oneFEQ5689EMBNSC-62622CHEBI:27564DTXSID901837552-amino-3-methyl-6,7-dihydro-3H-purin-6-one2-AMINO-3,9-DIHYDRO-3-METHYL-6H-PURIN-6-ONERefChem:911539CHEBI:1604
Show more names
2-Amino-6-hydroxy-3-methylpurine2-azanyl-3-methyl-7H-purin-6-one2-Amino-3-methyl-3H-purin-6(7H)-one6H-Purin-6-one, 2-amino-3,9-dihydro-3-methyl-2-aMino-3-Methyl-6H-1$l^{2},3,7,9-purin-6-one
DTXCID30106246220-988-92-Amino-3,7-dihydro-3-methyl-6H-purin-6-one2-amino-3-methyl-7H-purin-6-oneGuanine, 3-methyl-6H-Purin-6-one, 2-amino-3,7-dihydro-3-methyl-2-amino-3-methyl-3,9-dihydro-6H-purin-6-oneEINECS 220-988-9
Database identifiers
- CAS
2958-98-7- PubChem CID
- 76292
- DTXSID
DTXSID90183755- ChEBI
CHEBI:27564
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 250
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 300 °C · ≥300 °C
- Boiling point
- 526.5 · 526.5±42.0 °C(Predicted)
- Density
- 1.83 · 1.83±0.1 g/cm3(Predicted)
- solubility
- Aqueous Base (Slightly), DMSO (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 10.62 · 10.62±0.20(Predicted)
- color
- Pale Yellow to Light Yellow
- FDA UNII
- 5689 EMB · FEQ5689EMB
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 305 · P305+P351+P338
- Safety Statements
- 22 · 22-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses3-Methylguanine is a derivative of the nucleotide guanine and have been investigated as a potential purine antagonist.
Uses3-Methylguanine is a derivative of the nucleobase guanine and has been investigated as a potential purine antagonist.
Suppliers5 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Additional notes
DefinitionChEBI: A 3-methylguanine that is 3,9-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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