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Sofosbuvir impurity 2

CAT: 0013-GTR19281224-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281224-01Size:10 mg
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Description
Sofosbuvirimpurity 2 is an impurity associated with Sofosbuvir.
CAS Number
1496551-70-2
Smiles
C[C@]1 (Cl) [C@@H] (O[C@H] (COC (=O) C2=CC=CC=C2) [C@H]1OC (=O) C3=CC=CC=C3) N4C (=O) N=C (NC (=O) C5=CC=CC=C5) C=C4
Molecular Formula
C31H26ClN3O7
Molecular Weight
588.01
Notes
For research use only.

Chemical Information

(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-chloro-4-methyltetrahydrofuran-3-yl benzoate
CAS Number1496551-70-2
PubChem CID78358478
IUPAC Name[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
Molecular FormulaC31H26ClN3O7
Molecular Weight588.0
XLogP4.6
Topological Polar Surface Area124
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity1080
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)Cl
InChI
InChI=1S/C31H26ClN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1
InChIKey
IABYYJSVZGLSCK-RDWHIKKYSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-chloro-4-methyltetrahydrofuran-3-yl benzoate
CAS: 1496551-70-2
CID: 78358478
Formula: C31H26ClN3O7
MW: 588.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.0
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass587.1459279
Monoisotopic Mass587.1459279
Topological Polar Surface Area124 Ų
Heavy Atom Count42
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-S060256-01Sofosbuvir Impurity 32; Sofosbuvir Impurity B
RM-S060226-01Sofosbuvir Impurity 2; Sofosbuvir Impurity V
T12956-01Sofosbuvir impurity A
AR-S09358-01Sofosbuvir Impurity
AR-S01685-01Sofosbuvir Impurity 37 (Sofosbuvir Isomer)
HY-59121B-01Sofosbuvir impurity 1
HY-I0723-01Sofosbuvir impurity D
HY-I0938-01Sofosbuvir impurity H
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