1-Methylcytosine
Basic information
- CAS
1122-47-0- Standard SMILES
Cn1ccc(N)nc1=O- InChIKey
HWPZZUQOWRWFDB-UHFFFAOYSA-N- Molecular formula
- C5H7N3O
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.05891186
Overview
1-methylcytosine is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a methylcytosine, a pyrimidone and an aminopyrimidine. It is functionally related to a cytosine.
Names & identifiers
- Preferred name
- 1-Methylcytosine
- IUPAC
- 4-amino-1-methylpyrimidin-2-one
- English name
- 1-Methylcytosin
- Molecular formula
- C5H7N3O
- Molecular weight
- 125.13
Names & synonyms
1-Methylcytosine1122-47-04-amino-1-methylpyrimidin-2(1H)-oneN-Methylcytosine2(1H)-Pyrimidinone, 4-amino-1-methyl-1J54NE82RVNSC-47693CHEBI:39624DTXSID60149949RefChem:76383DTXCID90724401-methylcytosin
Show more names
NSC 47693N1-MethylcytosineRARECHEM AQ NN 02921-Methylcytosine, 10 mM in DMSO4-azanyl-1-methyl-pyrimidin-2-one4-Amino-1-methyl-2(1H)-pyrimidinone
4-amino-1-methylpyrimidin-2-oneMFCD000380584-Amino-1-methyl-pyrimidin-2-one176112-79-14-amino-1-methyl-1,2-dihydropyrimidin-2-oneCS1032SY0701771MC
Database identifiers
- CAS
1122-47-0- PubChem CID
- 79143
- DTXSID
DTXSID60149949- ChEMBL
CHEMBL500883- ChEBI
CHEBI:39624- UNII
- 1J54NE82RV
- EC Number
- 850-931-9
- Nikkaji
- J80.165H
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 194
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 300 · 300-303℃
- Boiling point
- 242 ℃ · 242℃
- Density
- 1.34 · 1.34
- Flash point
- 100 ℃ · 100℃
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 4.53 · 4.53±0.10(Predicted)
- color
- White to Off-White
- FDA UNII
- 1 J54NE82RV · 1J54NE82RV
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1-Methylcytosine is a methylated form of the DNA base cytosine and used as a nucleobase of hachimoji DNA, in which it pairs with Isoguanine[1][2].
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: A pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group.
Related reactions
4 records
Compound notes
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