1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
Basic information
- CAS
2140-64-9- Standard SMILES
Cn1c(=N)ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O- InChIKey
RDPUKVRQKWBSPK-YYNOVJQHSA-N- Molecular formula
- C10H15N3O5
- Average molar mass
- 257.24 g/mol
- Monoisotopic mass
- 257.10117059
Names & identifiers
- Preferred name
- 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
- IUPAC
- 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
- English name
- 3-methylcytidine
- Molecular formula
- C10H15N3O5
- Molecular weight
- 257.24
Names & synonyms
DTXSID309439561-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-3-methylpyrimidin-2-oneQ156327894-Imino-3-methyl-1-alpha-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one4-Imino-3-methyl-1-pentofuranosyl-3,4-dihydropyrimidin-2(1H)-onato(2-)Cytidine, 3-methyl-RNA-modified?nucleoside?m3C3-Methylcytidine, 10 mM in DMSOinhibit,3-Methylcytidine,Inhibitor,3Methylcytidine,Nucleoside Antimetabolite/Analog,3 Methylcytidine
Database identifiers
- CAS
2140-64-9- PubChem CID
- 159649
- DTXSID
DTXSID30943956- Nikkaji
- J2.486.596G
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Boiling point
- 471.9 · 471.9±55.0 °C(Predicted)
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 83.33 mg/mL · |DMSO : 83.33 mg/mL (323.94 mM; Need ultrasonic)
- pka
- 13.35 · 13.35±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- 90 mg/mL · Water : 90 mg/mL (349.87 mM; Need ultrasonic)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
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
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
Uses3-Methylcytidine, a urinary nucleoside, can be used as a biomarker of four different types of cancer: lung cancer, gastric cancer, colon cancer, and breast cancer[1].
Additional notes
DefinitionChEBI: 3-methylcytidine is a methylcytidine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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