4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride | SBID = 2623 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2: 108.0
Ertl TPSA/Å2: 110.6
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 0.99
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 3.0
3D Volume/Å3:
Sum Formula: C9H12ClF2N3O4
M / g/mol: 299.66
Complexity: 426.0
Number of Conformers: 0.0

Identifiers

  • Tags:
  • Name: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
  • Preferred Abbreviation: GEMCITABINE HYDROCHLORIDE
  • IUPAC Name: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
  • CAS:
  • CID: 60749
  • InChiKey: OKKDEIYWILRZIA-OSZBKLCCSA-N
  • 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
  • CanoSmiles: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl
  • IsoSmiles: C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl