Brivudine Impurity 23

CAT: 1299-RM-B182123-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-B182123-01Size:10 mg

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CAS Number

3601-89-6

Synonyms

1-chloro-3,5-ditoluyl-D-deoxyribose; (2R,3S) -5-chloro-2- (((4-methylbenzoyl) oxy) methyl) tetrahydrofuran-3-yl 4-methylbenzoate

Molecular Formula

C21H21ClO5

Molecular Weight

388.84

Target Alternative Name

Brivudine

Product Name Synonym

1-chloro-3,5-ditoluyl-D-deoxyribose; (2R,3S) -5-chloro-2- (((4-methylbenzoyl) oxy) methyl) tetrahydrofuran-3-yl 4-methylbenzoate

Chemical Information

1-Chloro-3,5-di-O-toluoyl-2-deoxy-D-ribofuranose

CAS Number	3601-89-6
PubChem CID	12907234
IUPAC Name	[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Molecular Formula	C21H21ClO5
Molecular Weight	388.8
XLogP	4.9
Topological Polar Surface Area	61.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	27
Formal Charge	0
Complexity	509

SMILES

CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](CC(O2)Cl)OC(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m0/s1

InChIKey

FJHSYOMVMMNQJQ-PAMZHZACSA-N

Chemical Structure

2D Structure

CAS: 3601-89-6

CID: 12907234

Formula: C21H21ClO5

MW: 388.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	388.8
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	388.1077515
Monoisotopic Mass	388.1077515
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes