Gemcitabine Monophosphate

CAT: 1596-AR-G01202-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-G01202-01Size:10 Units

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CAS Number

116371-67-6

Synonyms

Gemcitabine Monophosphate

Molecular Formula

C9H12F2N3O7P

Molecular Weight

343.18

API Name

Gemcitabine

Chemical Information

Gemcitabine 5'-monophosphate

CAS Number	116371-67-6
PubChem CID	131634196
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 Formula	C9H14F2N3O7P
Molecular Weight	345.19
XLogP	-5.4
Topological Polar Surface Area	155
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	527

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

CAS: 116371-67-6

CID: 131634196

Formula: C9H14F2N3O7P

MW: 345.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	345.19
XLogP3	-5.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	345.05374312
Monoisotopic Mass	345.05374312
Topological Polar Surface Area	155 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	527
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-G01221-01	Gemcitabine-13C-15N2-Monophosphate
AR-G02146-01	Gemcitabine-13C-15N2-Monophosphate
AR-G01201-01	Gemcitabine
AR-G01714	Gemcitabine Hydrochloride
AR-G02178-01	Gemcitabine-13C-15N2
AR-G01220-01	N-Carboxybenzyl Gemcitabine
AR-G01211-01	Gemcitabine Impurity 4
AR-G02173-01	Gemcitabine Impurity 39
AR-G02150-01	Gemcitabine Impurity 16
AR-G02156-01	Gemcitabine impurity 23

Catalog	Name
TRC-G305005-5MG	Gemcitabine Monophosphate
NU-871	Gemcitabine-5'-monophosphate
HY-108932A	Gemcitabine monophosphate (disodium)
451128	Gemcitabine Monophosphate-15N3
406576	Gemcitabine monophosphate disodium salt
TRC-G305012-50MG	Gemcitabine Monophosphate-13C,15N2
sc-211556	Gemcitabine Monophosphate Formate Salt
FG183426-01	Gemcitabine monophosphate disodium monohydrate
296171-01	Gemcitabine Monophosphate, Formate salt
GTR19188473-01	Gemcitabine monophosphate sodium salt hydrate