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4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
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ChemBase ID:
168055
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Molecular Formular:
C9H11F2N3O4
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Molecular Mass:
263.1981464
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Monoisotopic Mass:
263.07176229
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SMILES and InChIs
SMILES:
n1c(=O)n(ccc1N)[C@H]1C(C(O)[C@@H](CO)O1)(F)F
Canonical SMILES:
OC[C@H]1O[C@H](C(C1O)(F)F)n1ccc(nc1=O)N
InChI:
InChI=1S/C9H11F2N3O4/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)/t4-,6?,7-/m1/s1
InChIKey:
SDUQYLNIPVEERB-ZJXFTUPMSA-N
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Cite this record
CBID:168055 http://www.chembase.cn/molecule-168055.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
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IUPAC Traditional name
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4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
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Synonyms
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4-Amino-1-(deoxy-2,2-difluoro-D-threo-pentofuranosyl)-2(1H)-pyrimidinone
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(Gemcitabine Impurity
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3'-Epi Gemcitabine (Gemcitabine Impurity)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.51707
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.4665402
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LogD (pH = 7.4)
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-1.4665728
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Log P
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-1.4665396
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Molar Refractivity
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53.2503 cm3
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Polarizability
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20.563793 Å3
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Polar Surface Area
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108.38 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent