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Dde biotin picolyl azide

CAT: 0926-FD175098-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FD175098-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2055048-42-3
Smiles
C (CCCC (NCCOCCOCCOCCOCCC (NCCC (NC=1C=CC (CN=[N+]=[N-]) =NC1) =O) =C2C (=O) CC (C) (C) CC2=O) =O) [C@H]3[C@@]4 ([C@] (CS3) (NC (=O) N4) [H]) [H]
Molecular Formula
C38H57N9O9S
Molecular Weight
815.98 g/mol
Controlled
No

Chemical Information

Dde Biotin-PEG4-Picolyl Azide
CAS Number2055048-42-3
PubChem CID137045447
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-[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC38H57N9O9S
Molecular Weight816.0
XLogP0.9
Topological Polar Surface Area238
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count27
Heavy Atom Count57
Formal Charge0
Complexity1440
SMILES
CC1(CC(=C(C(=O)C1)C(=NCCC(=O)NC2=CN=C(C=C2)CN=[N+]=[N-])CCOCCOCCOCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)O)C
InChI
InChI=1S/C38H57N9O9S/c1-38(2)21-30(48)35(31(49)22-38)28(40-11-9-34(51)44-27-8-7-26(42-23-27)24-43-47-39)10-13-53-15-17-55-19-20-56-18-16-54-14-12-41-33(50)6-4-3-5-32-36-29(25-57-32)45-37(52)46-36/h7-8,23,29,32,36,48H,3-6,9-22,24-25H2,1-2H3,(H,41,50)(H,44,51)(H2,45,46,52)/t29-,32-,36-/m0/s1
InChIKey
DCSHIGVYFAFOCE-RHLYCORQSA-N
Chemical Structure
2D Structure
2D structure of Dde Biotin-PEG4-Picolyl Azide
CAS: 2055048-42-3
CID: 137045447
Formula: C38H57N9O9S
MW: 816.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight816.0
XLogP30.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count27
Exact Mass815.39999560
Monoisotopic Mass815.39999560
Topological Polar Surface Area238 Ų
Heavy Atom Count57
Formal Charge0
Complexity1440
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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