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110522-75-3 molecular structure
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N-{1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-methylpropanamide

ChemBase ID: 133848
Molecular Formular: C13H19N3O5
Molecular Mass: 297.30706
Monoisotopic Mass: 297.13247072
SMILES and InChIs

SMILES:
CC(C)C(=O)Nc1ccn(c(=O)n1)C1CC(C(O1)CO)O
Canonical SMILES:
OCC1OC(CC1O)n1ccc(nc1=O)NC(=O)C(C)C
InChI:
InChI=1S/C13H19N3O5/c1-7(2)12(19)14-10-3-4-16(13(20)15-10)11-5-8(18)9(6-17)21-11/h3-4,7-9,11,17-18H,5-6H2,1-2H3,(H,14,15,19,20)
InChIKey:
PDTIVAGPIHEWDX-UHFFFAOYSA-N

Cite this record

CBID:133848 http://www.chembase.cn/molecule-133848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-methylpropanamide
IUPAC Traditional name
N-{1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-2-methylpropanamide
Synonyms
N4-Isobutyryl-2′-deoxycytidine
CAS Number
110522-75-3
MDL Number
MFCD00079383
PubChem SID
24896087
162228125
PubChem CID
4310048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4310048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.071879  H Acceptors
H Donor LogD (pH = 5.5) -0.7219155 
LogD (pH = 7.4) -0.7219163  Log P -0.7219155 
Molar Refractivity 71.6793 cm3 Polarizability 28.211594 Å3
Polar Surface Area 111.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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