Lamivudine Impurity 46

CAT: 1299-RM-L130646-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-L130646-01Size:10 mg

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CAS Number

1235712-40-9

Synonyms

4-amino-1- ((2R,5S) -2- (hydroxymethyl) -3-oxido-1,3-oxathiolan-5-yl) pyrimidin-2 (1H) -one

Molecular Formula

C8H11N3O4S

Molecular Weight

245.25

Target Alternative Name

Lamivudine

Product Name Synonym

4-amino-1- ((2R,5S) -2- (hydroxymethyl) -3-oxido-1,3-oxathiolan-5-yl) pyrimidin-2 (1H) -one

Chemical Information

Lamivudine sulfoxide, (3RS)-

CAS Number	1235712-40-9
PubChem CID	3081342
IUPAC Name	4-amino-1-[(2R,5S)-2-(hydroxymethyl)-3-oxo-1,3-oxathiolan-5-yl]pyrimidin-2-one
Molecular Formula	C8H11N3O4S
Molecular Weight	245.26
XLogP	-2.3
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	395

SMILES

C1[C@H](O[C@H](S1=O)CO)N2C=CC(=NC2=O)N

InChI

InChI=1S/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16?/m0/s1

InChIKey

LJMQAXFNQNADRZ-AOAOFLDXSA-N

Chemical Structure

2D Structure

CAS: 1235712-40-9

CID: 3081342

Formula: C8H11N3O4S

MW: 245.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.26
XLogP3	-2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	245.04702701
Monoisotopic Mass	245.04702701
Topological Polar Surface Area	124 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	395
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