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Cefadroxil-d4

CAT: 0926-BHC17438-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BHC17438-04Size:50 mg
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CAS Number
1426174-38-0
Smiles
CC1=C (N2C (C (C2=O) NC (=O) C (C3=CC=C (C=C3) O) N) SC1) C (=O) O.O
Molecular Formula
C16H19N3O6S
Molecular Weight
385.4 g/mol
Controlled
No

Chemical Information

Cefadroxil-d4 (Major)
CAS Number1426174-38-0
PubChem CID45038585
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
Molecular FormulaC16H19N3O6S
Molecular Weight385.4
Topological Polar Surface Area159
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity629
SMILES
[2H]C1=C(C(=C(C(=C1[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C)C(=O)O)N)[2H])[2H])O)[2H].O
InChI
InChI=1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1/i2D,3D,4D,5D;
InChIKey
NBFNMSULHIODTC-AUTKPGNWSA-N
Chemical Structure
2D Structure
2D structure of Cefadroxil-d4 (Major)
CAS: 1426174-38-0
CID: 45038585
Formula: C16H19N3O6S
MW: 385.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass385.12456349
Monoisotopic Mass385.12456349
Topological Polar Surface Area159 Ų
Heavy Atom Count26
Formal Charge0
Complexity629
Isotope Atom Count4
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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