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Disulfide biotin azide

CAT: 0926-CRB7108314-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CRB7108314-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2866429-93-6
Smiles
C (CCCC (NCCOCCOCCOCCC (NCCSSCCC (NCCCN=[N+]=[N-]) =O) =O) =O) [C@H]1[C@@]2 ([C@] (CS1) (NC (=O) N2) [H]) [H]
Molecular Formula
C27H48N8O7S3
Molecular Weight
692.92 g/mol
Controlled
No

Chemical Information

Biotin-PEG3-SS-azide
CAS Number2866429-93-6
PubChem CID102514779
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[3-[2-[[3-(3-azidopropylamino)-3-oxopropyl]disulfanyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC27H48N8O7S3
Molecular Weight692.9
XLogP0.1
Topological Polar Surface Area246
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Heavy Atom Count45
Formal Charge0
Complexity933
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCC(=O)NCCSSCCC(=O)NCCCN=[N+]=[N-])NC(=O)N2
InChI
InChI=1S/C27H48N8O7S3/c28-35-32-9-3-8-29-25(38)7-18-44-45-19-11-31-24(37)6-12-40-14-16-42-17-15-41-13-10-30-23(36)5-2-1-4-22-26-21(20-43-22)33-27(39)34-26/h21-22,26H,1-20H2,(H,29,38)(H,30,36)(H,31,37)(H2,33,34,39)/t21-,22-,26-/m0/s1
InChIKey
FVMIKTRZXCSAEY-MCEYFSPLSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG3-SS-azide
CAS: 2866429-93-6
CID: 102514779
Formula: C27H48N8O7S3
MW: 692.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight692.9
XLogP30.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Exact Mass692.28080942
Monoisotopic Mass692.28080942
Topological Polar Surface Area246 Ų
Heavy Atom Count45
Formal Charge0
Complexity933
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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