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Biotin-PEG4-Azide

CAT: 0127-BIPG1217-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG1217-01Size:100 mg
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CAS Number
1309649-57-7
MDL Number
MFCD27977501
Smiles
[N-]=[N+]=NCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

Chemical Information

Biotin-PEG4-Azide
CAS Number1309649-57-7
PubChem CID77078236
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC20H36N6O6S
Molecular Weight488.6
XLogP0.4
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count20
Heavy Atom Count33
Formal Charge0
Complexity624
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)N2
InChI
InChI=1S/C20H36N6O6S/c21-26-23-6-8-30-10-12-32-14-13-31-11-9-29-7-5-22-18(27)4-2-1-3-17-19-16(15-33-17)24-20(28)25-19/h16-17,19H,1-15H2,(H,22,27)(H2,24,25,28)/t16-,17-,19-/m0/s1
InChIKey
PVEHVEYAPUNCCP-LNLFQRSKSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG4-Azide
CAS: 1309649-57-7
CID: 77078236
Formula: C20H36N6O6S
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count20
Exact Mass488.24170406
Monoisotopic Mass488.24170406
Topological Polar Surface Area147 Ų
Heavy Atom Count33
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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