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DBCO-Sulfo-Link-biotin (TEA)

CAT: 0127-OR1037120Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR1037120Size:1 Each
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CAS Number
1485489-28-8
Purity
98%
Smiles
O=S(C(CNC(CCCC[C@@H]1SC[C@]([C@]1([H])N2)([H])NC2=O)=O)C(NCCC(N3C4=CC=CC=C4C#CC5=CC=CC=C5C3)=O)=O)(O)=O.CCN(CC)CC

Chemical Information

DBCO-Sulfo-Link-biotin (TEA)
CAS Number1485489-28-8
PubChem CID168439581
IUPAC Name3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid;N,N-diethylethanamine
Molecular FormulaC37H50N6O7S2
Molecular Weight755.0
Topological Polar Surface Area211
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Heavy Atom Count52
Formal Charge0
Complexity1320
SMILES
CCN(CC)CC.C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC(C(=O)NCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)S(=O)(=O)O)NC(=O)N2
InChI
InChI=1S/C31H35N5O7S2.C6H15N/c37-27(12-6-5-11-25-29-23(19-44-25)34-31(40)35-29)33-17-26(45(41,42)43)30(39)32-16-15-28(38)36-18-22-9-2-1-7-20(22)13-14-21-8-3-4-10-24(21)36;1-4-7(5-2)6-3/h1-4,7-10,23,25-26,29H,5-6,11-12,15-19H2,(H,32,39)(H,33,37)(H2,34,35,40)(H,41,42,43);4-6H2,1-3H3/t23-,25-,26?,29-;/m0./s1
InChIKey
RACLEVCKGUBCTH-GESOYTMLSA-N
Chemical Structure
2D Structure
2D structure of DBCO-Sulfo-Link-biotin (TEA)
CAS: 1485489-28-8
CID: 168439581
Formula: C37H50N6O7S2
MW: 755.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight755.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count15
Exact Mass754.31824030
Monoisotopic Mass754.31824030
Topological Polar Surface Area211 Ų
Heavy Atom Count52
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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