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130306-02-4 molecular structure
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4-amino-1-[(2R,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

ChemBase ID: 129823
Molecular Formular: C10H12FN3O4
Molecular Mass: 257.2183832
Monoisotopic Mass: 257.0811841
SMILES and InChIs

SMILES:
OC[C@H]1O[C@@H](n2ccc(N)nc2=O)/C(=C/F)/[C@@H]1O
Canonical SMILES:
OC[C@H]1O[C@H](/C(=C/F)/[C@@H]1O)n1ccc(nc1=O)N
InChI:
InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/t6-,8+,9-/m1/s1
InChIKey:
GFFXZLZWLOBBLO-BWVDBABLSA-N

Cite this record

CBID:129823 http://www.chembase.cn/molecule-129823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[(2R,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
4-amino-1-[(2R,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Synonyms
Tezacitabine
CAS Number
130306-02-4
PubChem SID
162224110
PubChem CID
6435808
Wikipedia Title
Tezacitabine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.277332  H Acceptors
H Donor LogD (pH = 5.5) -1.9273859 
LogD (pH = 7.4) -1.9273862  Log P -1.9273856 
Molar Refractivity 57.7226 cm3 Polarizability 22.198927 Å3
Polar Surface Area 108.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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