Biotin-PEG4-amido-methyltetrazine

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Biotin-PEG4-amido-methyltetrazine

Biotin-PEG4-amido-methyltetrazine

Catalog Number R08-0030
Category Tetrazines
Molecular Formula C31H46N8O7S
Molecular Weight 674.8
Catalog Number Size Price Quantity
R08-0030 -- $--

Chemical Information

Purity 98%
IUPAC Name 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Canonical SMILES CC1=NN=C(N=N1)C2=CC=C(C=C2)CC(=O)NCCOCCOCCOCCOCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4
InChI InChI=1S/C31H46N8O7S/c1-22-36-38-30(39-37-22)24-8-6-23(7-9-24)20-28(41)33-11-13-44-15-17-46-19-18-45-16-14-43-12-10-32-27(40)5-3-2-4-26-29-25(21-47-26)34-31(42)35-29/h6-9,25-26,29H,2-5,10-21H2,1H3,(H,32,40)(H,33,41)(H2,34,35,42)/t25-,26-,29-/m0/s1
InChI Key QRSYEABVWKQKTN-ZEZDXWPOSA-N
  • Product Specification
Storage -20 °C

Computed Properties

XLogP3 -0.8
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 12
Rotatable Bond Count 23
Exact Mass 674.32101701 g/mol
Monoisotopic Mass 674.32101701 g/mol
Topological Polar Surface Area 213Ų
Heavy Atom Count 47
Formal Charge 0
Complexity 924
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes
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