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Biotin-PEG4-Picolyl azide

CAT: 0127-BUP01614-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01614-01Size:1 mg
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CAS Number
2222687-71-8
Purity
=95%
Smiles
C(CCCC(NCCOCCOCCOCCOCCC(NC=1C=CC(CN=[N+]=[N-])=NC1)=O)=O)[C@H]2[C@@]3([C@](CS2)(NC(=O)N3)[H])[H]

Chemical Information

Biotin-PEG4-Picolyl azide
CAS Number2222687-71-8
PubChem CID102514780
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-[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC27H42N8O7S
Molecular Weight622.7
XLogP0.1
Topological Polar Surface Area189
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count23
Heavy Atom Count43
Formal Charge0
Complexity897
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCC(=O)NC3=CN=C(C=C3)CN=[N+]=[N-])NC(=O)N2
InChI
InChI=1S/C27H42N8O7S/c28-35-31-18-20-5-6-21(17-30-20)32-25(37)7-9-39-11-13-41-15-16-42-14-12-40-10-8-29-24(36)4-2-1-3-23-26-22(19-43-23)33-27(38)34-26/h5-6,17,22-23,26H,1-4,7-16,18-19H2,(H,29,36)(H,32,37)(H2,33,34,38)/t22-,23-,26-/m0/s1
InChIKey
MIIHOWLWUTYJDT-FXSPECFOSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG4-Picolyl azide
CAS: 2222687-71-8
CID: 102514780
Formula: C27H42N8O7S
MW: 622.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.7
XLogP30.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count23
Exact Mass622.28971688
Monoisotopic Mass622.28971688
Topological Polar Surface Area189 Ų
Heavy Atom Count43
Formal Charge0
Complexity897
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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