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rac Biotin-d4

CAT: 0572-TRC-B389042-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B389042-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217850-77-5
Synonyms
rac Biotin-d4; (±)-Biotin-d4; rel-(3aR,4R,6aS)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic-2,2,3,3-d4 acid; 5-[(3aRS,4RS,6aSR)-2-Oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,2,3,3-tetradeuteriopentanoic acid; (±)-Biotin-D4 (pentanoic acid 2,2,3,3-D4)
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[2H]C([2H])(C[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([2H])([2H])CC(=O)O
Molecular Formula
C10 D4 H12 N2 O3 S
Molecular Weight
248.34
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/i1D2,2D2
Additionnal Information
IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3,3,4,4-tetradeuterio-pentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

rac Biotin-d4
CAS Number1217850-77-5
PubChem CID46780807
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3,3,4,4-tetradeuteriopentanoic acid
Molecular FormulaC10H16N2O3S
Molecular Weight248.34
XLogP0.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity298
SMILES
[2H]C([2H])(C[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C([2H])([2H])CC(=O)O
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/i1D2,2D2
InChIKey
YBJHBAHKTGYVGT-CCSQOTJNSA-N
Chemical Structure
2D Structure
2D structure of rac Biotin-d4
CAS: 1217850-77-5
CID: 46780807
Formula: C10H16N2O3S
MW: 248.34
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight248.34
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass248.11327053
Monoisotopic Mass248.11327053
Topological Polar Surface Area104 Ų
Heavy Atom Count16
Formal Charge0
Complexity298
Isotope Atom Count4
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes