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Gemcitabine monophosphate

CAT: 0013-GTR19201787Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201787Size:500 µg
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Description
Gemcitabine monophosphate is a novel, potent inhibitor of class I HDACs, specifically HDAC1 and HDAC8, demonstrating broad-spectrum antitumor activity in vitro with IC50 values ranging from 30 to 300 nM. Its mechanism supports research in oncology for exploring epigenetic therapies against both solid tumors and hematological cancers.
CAS Number
116371-67-6
Field of Research
Cell Biology, Pharmacology & Drug Discovery
Smiles
FC1 (F) [C@@H] (O[C@H] (COP (=O) (O) O) [C@H]1O) N2C (=O) N=C (N) C=C2
Molecular Formula
C9H12F2N3O7P
Molecular Weight
343.18
Storage Conditions
-20°C
Notes
For research use only.

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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