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BMS 986202

CAT: 0926-BB180189-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BB180189-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
675839-33-5
Smiles
CC (C1C2N (C1=O) C (=C (O2) C (C) (C) CNC (=O) CN3C=NN=N3) C (=O) [O-]) O.[K+]
Molecular Formula
C15H20N6O6.K
Molecular Weight
419.45 g/mol
Controlled
No

Chemical Information

4-Oxa-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(1,1-dimethyl-2-((1H-tetrazol-1-ylacetyl)amino)ethyl)-6-((1R)-1-hydroxyethyl)-7-oxo-, monopotassium salt, (5R,6R)-
CAS Number675839-33-5
PubChem CID23674543
IUPAC Namepotassium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[2-methyl-1-[[2-(tetrazol-1-yl)acetyl]amino]propan-2-yl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular FormulaC15H19KN6O6
Molecular Weight418.45
Topological Polar Surface Area163
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity701
SMILES
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(O2)C(C)(C)CNC(=O)CN3C=NN=N3)C(=O)[O-])O.[K+]
InChI
InChI=1S/C15H20N6O6.K/c1-7(22)9-12(24)21-10(14(25)26)11(27-13(9)21)15(2,3)5-16-8(23)4-20-6-17-18-19-20;/h6-7,9,13,22H,4-5H2,1-3H3,(H,16,23)(H,25,26);/q;+1/p-1/t7-,9+,13-;/m1./s1
InChIKey
AFIOJKXUVZFDHY-HGSORSNPSA-M
Chemical Structure
2D Structure
2D structure of 4-Oxa-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(1,1-dimethyl-2-((1H-tetrazol-1-ylacetyl)amino)ethyl)-6-((1R)-1-hydroxyethyl)-7-oxo-, monopotassium salt, (5R,6R)-
CAS: 675839-33-5
CID: 23674543
Formula: C15H19KN6O6
MW: 418.45
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.45
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass418.10031383
Monoisotopic Mass418.10031383
Topological Polar Surface Area163 Ų
Heavy Atom Count28
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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