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Gemcitabine 5-Benzoate

CAT: 0572-TRC-G305035-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G305035-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2174019-90-8
Hazard Statement
No Data Available
Smiles
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)C2(F)F
Molecular Formula
C16 H15 F2 N3 O5
Molecular Weight
367.304
InChI
InChI=1S/C16H15F2N3O5/c17-16(18)12(22)10(8-25-13(23)9-4-2-1-3-5-9)26-14(16)21-7-6-11(19)20-15(21)24/h1-7,10,12,14,22H,8H2,(H2,19,20,24)/t10-,12-,14-/m1/s1
Additionnal Information
IUPAC name: [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl benzoate
Shipping Conditions
Room Temperature

Chemical Information

Gemcitabine 5-Benzoate
CAS Number2174019-90-8
PubChem CID117800509
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl benzoate
Molecular FormulaC16H15F2N3O5
Molecular Weight367.30
XLogP0.3
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity633
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)O
InChI
InChI=1S/C16H15F2N3O5/c17-16(18)12(22)10(8-25-13(23)9-4-2-1-3-5-9)26-14(16)21-7-6-11(19)20-15(21)24/h1-7,10,12,14,22H,8H2,(H2,19,20,24)/t10-,12-,14-/m1/s1
InChIKey
HUKCAJBXEFDRFD-MPKXVKKWSA-N
Chemical Structure
2D Structure
2D structure of Gemcitabine 5-Benzoate
CAS: 2174019-90-8
CID: 117800509
Formula: C16H15F2N3O5
MW: 367.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.30
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass367.09797691
Monoisotopic Mass367.09797691
Topological Polar Surface Area114 Ų
Heavy Atom Count26
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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