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951-77-9 molecular structure
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4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

ChemBase ID: 102395
Molecular Formular: C9H13N3O4
Molecular Mass: 227.21722
Monoisotopic Mass: 227.09060591
SMILES and InChIs

SMILES:
Nc1nc(=O)n(cc1)C1CC(O)C(CO)O1
Canonical SMILES:
OCC1OC(CC1O)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)
InChIKey:
CKTSBUTUHBMZGZ-UHFFFAOYSA-N

Cite this record

CBID:102395 http://www.chembase.cn/molecule-102395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
2'-deoxycytidine
Synonyms
2'-dC
Cytosine deoxyriboside
2'-DEOXYCYTIDINE FREE BASE
CAS Number
951-77-9
EC Number
213-454-1
PubChem SID
162088656
PubChem CID
637

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02101484 external link Add to cart Please log in.
Data Source Data ID
PubChem 637 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.894901  H Acceptors
H Donor LogD (pH = 5.5) -1.8969122 
LogD (pH = 7.4) -1.8968798  Log P -1.8968792 
Molar Refractivity 53.0341 cm3 Polarizability 20.786694 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)
Melting Point
200°C expand Show data source
Storage Condition
0°C expand Show data source
RTECS
HA3800000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Purity
99-100% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101484 external link
Free Base
Crystalline
Purity: 99-100%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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