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

ChemBase ID: 104331
Molecular Formular: C10H15N3O5
Molecular Mass: 257.2432
Monoisotopic Mass: 257.1011706
SMILES and InChIs

SMILES:
Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1N
Canonical SMILES:
OCC1OC(C(C1O)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)
InChIKey:
ZAYHVCMSTBRABG-UHFFFAOYSA-N

Cite this record

CBID:104331 http://www.chembase.cn/molecule-104331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
5-methylcytidine
Synonyms
5-METHYLCYTIDINE
CAS Number
2140-61-6
EC Number
218-390-8
PubChem SID
162092472
PubChem CID
262543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02155504 external link Add to cart Please log in.
Data Source Data ID
PubChem 262543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.55323  H Acceptors
H Donor LogD (pH = 5.5) -2.4019918 
LogD (pH = 7.4) -2.4019701  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 expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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