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Gemcitabine Monophosphate

CAT: 0572-TRC-G305005-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G305005-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116371-67-6
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F
Molecular Formula
C9 H12 F2 N3 O7 P
Molecular Weight
343.18
InChI
InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
Additionnal Information
IUPAC name: [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Gemcitabine 5'-monophosphate
CAS Number116371-67-6
PubChem CID131634196
IUPAC Name[(2R,3R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Molecular FormulaC9H14F2N3O7P
Molecular Weight345.19
XLogP-5.4
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity527
SMILES
C1=CN(C(=O)NC1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)O)O)(F)F
InChI
InChI=1S/C9H14F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4-7,15H,3,12H2,(H,13,16)(H2,17,18,19)/t4-,5?,6-,7-/m1/s1
InChIKey
WRQBYMGFHZCJEI-GFEXSSHISA-N
Chemical Structure
2D Structure
2D structure of Gemcitabine 5'-monophosphate
CAS: 116371-67-6
CID: 131634196
Formula: C9H14F2N3O7P
MW: 345.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.19
XLogP3-5.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass345.05374312
Monoisotopic Mass345.05374312
Topological Polar Surface Area155 Ų
Heavy Atom Count22
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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