Home > Compound List > Compound details
122111-03-9 molecular structure
click picture or here to close

4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one hydrochloride

ChemBase ID: 169587
Molecular Formular: C9H12ClF2N3O4
Molecular Mass: 299.6590864
Monoisotopic Mass: 299.04844
SMILES and InChIs

SMILES:
Cl.[C@H]1(C([C@@H](O[C@@H]1CO)n1c(=O)nc(cc1)N)(F)F)O
Canonical SMILES:
OC[C@H]1O[C@H](C([C@H]1O)(F)F)n1ccc(nc1=O)N.Cl
InChI:
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6+,7-;/m1./s1
InChIKey:
OKKDEIYWILRZIA-IEJFOXCFSA-N

Cite this record

CBID:169587 http://www.chembase.cn/molecule-169587.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one hydrochloride
IUPAC Traditional name
4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one hydrochloride
Synonyms
2’-Deoxy-2’,2’-difluorocytidine Hydrochloride
dFdC
dFdCyd
Gemcitera
Gemsar
Gemzar
LY 188011 Hydrochloride
Gemcitabine Hydrochloride
CAS Number
122111-03-9
PubChem SID
162263719
PubChem CID
57336515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G305000 external link Add to cart
PubChem 57336515 external link
Data Source Data ID Price
TRC
G305000 external link Add to cart Please log in.
Data Source Data ID
PubChem 57336515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.51707  H Acceptors
H Donor LogD (pH = 5.5) -1.4665402 
LogD (pH = 7.4) -1.4665728  Log P -1.4665396 
Molar Refractivity 53.2503 cm3 Polarizability 20.563793 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
Acetone expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>235°C (dec.) 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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hertel, L.W., et al.: Cancer Res., 50, 4417 (1990)
  • • Abbruzzese, J.L., et al.: J. Clin. Oncol., 9, 491 (1990)
  • • Ruiz, V.W.T., et al.: Biochem. Pharmacol., 46, 762 (1990)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle