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Gemcitabine elaidate 100mg

CAT: 0628-A13693-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A13693-100Size:100 mg
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CAS Number
210829-30-4

Chemical Information

Gemcitabine Elaidate

Gemcitabine elaidate is a pyrimidine 2'-deoxyribonucleoside.

CAS Number210829-30-4
PubChem CID9828310
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate
Molecular FormulaC27H43F2N3O5
Molecular Weight527.6
XLogP6.2
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Heavy Atom Count37
Formal Charge0
Complexity803
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O
InChI
InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1
InChIKey
HESSNRGIEVBPRB-QDDPNBLJSA-N
Chemical Structure
2D Structure
2D structure of Gemcitabine Elaidate
CAS: 210829-30-4
CID: 9828310
Formula: C27H43F2N3O5
MW: 527.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.6
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Exact Mass527.31707780
Monoisotopic Mass527.31707780
Topological Polar Surface Area114 Ų
Heavy Atom Count37
Formal Charge0
Complexity803
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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