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2140-61-6 molecular structure
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4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one

ChemBase ID: 125499
Molecular Formular: C10H15N3O5
Molecular Mass: 257.2432
Monoisotopic Mass: 257.1011706
SMILES and InChIs

SMILES:
O=c1nc(N)c(cn1[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO)C
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(nc1=O)N
InChI:
InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1
InChIKey:
ZAYHVCMSTBRABG-JXOAFFINSA-N

Cite this record

CBID:125499 http://www.chembase.cn/molecule-125499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
5-methylcytidine
Synonyms
m5C
5-Methylcytidine
5-Methylcytidine
5-甲基胞苷
CAS Number
2140-61-6
EC Number
218-390-8
MDL Number
MFCD00006548
PubChem SID
24896915
162219849
PubChem CID
92918
Chemspider ID
83877
Wikipedia Title
5-Methylcytidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.55323  H Acceptors
H Donor LogD (pH = 5.5) -2.4019687 
LogD (pH = 7.4) -2.40197  Log P -2.4019668 
Molar Refractivity 58.9019 cm3 Polarizability 23.29661 Å3
Polar Surface Area 128.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
212-215 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥99% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H15N3O5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M4254 external link
Application
5-Methylcytidine is used in studies of DNA methylation processes (epigenetics).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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