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838-07-3 molecular structure
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4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one

ChemBase ID: 173508
Molecular Formular: C10H15N3O4
Molecular Mass: 241.2438
Monoisotopic Mass: 241.10625598
SMILES and InChIs

SMILES:
[C@H]1(C[C@@H](O[C@@H]1CO)n1c(=O)nc(c(c1)C)N)O
Canonical SMILES:
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(nc1=O)N
InChI:
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7-,8-/m1/s1
InChIKey:
LUCHPKXVUGJYGU-BWZBUEFSSA-N

Cite this record

CBID:173508 http://www.chembase.cn/molecule-173508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Synonyms
4-Amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidin-2-one
2'-Deoxy-5-methylcytidine
5-Methyldeoxycytidine
1-(2-Deoxy-β-D-ribofuranosyl)-5-methylcytosine
5-Methyl-2'-deoxy Cytidine
CAS Number
838-07-3
PubChem SID
164229418
PubChem CID
27556881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M295900 external link Add to cart
PubChem 27556881 external link
Data Source Data ID Price
TRC
M295900 external link Add to cart Please log in.
Data Source Data ID
PubChem 27556881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.894901  H Acceptors
H Donor LogD (pH = 5.5) -1.5013329 
LogD (pH = 7.4) -1.501329  Log P -1.5013287 
Molar Refractivity 57.3912 cm3 Polarizability 22.602726 Å3
Polar Surface Area 108.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
208-210°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M295900 external link
A Cytidine (C998300) analog and also an isostere of Thymidine (T412000).

REFERENCES

REFERENCES

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  • • Sabini, E., et al.: J. Med. Chem., 51, 4219 (2008)
  • • Sabini, E., et al.: J. Mol. Biol., 378, 607 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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