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Ampicillin-d5

CAT: 0926-BHC17365-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-BHC17365-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426173-65-0
MDL Number
MFCD19704897
Smiles
CC1 (C (N2C (S1) C (C2=O) NC (=O) C (C3=CC=CC=C3) N) C (=O) O) C
Molecular Formula
C16H19N3O4S
Molecular Weight
354.4 g/mol
Controlled
No

Chemical Information

Ampicillin-d5
CAS Number1426173-65-0
PubChem CID101386989
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-amino-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC16H19N3O4S
Molecular Weight354.4
XLogP-1.1
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity562
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)N)[2H])[2H]
InChI
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1/i3D,4D,5D,6D,7D
InChIKey
AVKUERGKIZMTKX-IEEUEUFMSA-N
Chemical Structure
2D Structure
2D structure of Ampicillin-d5
CAS: 1426173-65-0
CID: 101386989
Formula: C16H19N3O4S
MW: 354.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.4
XLogP3-1.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass354.14101100
Monoisotopic Mass354.14101100
Topological Polar Surface Area138 Ų
Heavy Atom Count24
Formal Charge0
Complexity562
Isotope Atom Count5
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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