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BK 218

CAT: 0013-GTR19195382-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195382-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BK 218
CAS Number
110008-56-5
Field of Research
Infectious Disease & Virology
Smiles
[Na].[H][C@]12SCC (CSc3nnnn3C) =C (N1C (=O) [C@H]2NC (=O) Cc1cc (Cl) no1) C (O) =O
Molecular Formula
C15H14ClN7NaO5S2
Molecular Weight
494.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BK 218

structure given in first source

CAS Number110008-56-5
PubChem CID23666181
IUPAC Namesodium (6R,7R)-7-[[2-(3-chloro-1,2-oxazol-5-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC15H13ClN7NaO5S2
Molecular Weight493.9
Topological Polar Surface Area210
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity780
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC(=NO4)Cl)SC2)C(=O)[O-].[Na+]
InChI
InChI=1S/C15H14ClN7O5S2.Na/c1-22-15(18-20-21-22)30-5-6-4-29-13-10(12(25)23(13)11(6)14(26)27)17-9(24)3-7-2-8(16)19-28-7;/h2,10,13H,3-5H2,1H3,(H,17,24)(H,26,27);/q;+1/p-1/t10-,13-;/m1./s1
InChIKey
XQPMNRFOIDADDS-HTMVYDOJSA-M
Chemical Structure
2D Structure
2D structure of BK 218
CAS: 110008-56-5
CID: 23666181
Formula: C15H13ClN7NaO5S2
MW: 493.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass493.0005809
Monoisotopic Mass493.0005809
Topological Polar Surface Area210 Ų
Heavy Atom Count31
Formal Charge0
Complexity780
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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