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Atropine sulfate monohydrate

CAT: 0013-GTR19153941Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153941Size:20 mg
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Description
Atropine sulfate monohydrate
CAS Number
5908-99-6
Field of Research
Pharmacology & Drug Discovery
Purity
> 98%, Standard References
Smiles
O.OS (=O) (O) =O.OCC (C1=CC=CC=C1) C (OC1C[C@H]2CC[C@H] (N2C) C1) =O.OCC (C1=CC=CC=C1) C (OC1C[C@H]2CC[C@H] (N2C) C1) =O
Molecular Formula
C17H27NO8S
Molecular Weight
405.46
Notes
For research use only.

Chemical Information

Atropine sulfate monohydrate

See also: Atropine (annotation moved to); Atropine Sulfate (annotation moved to); Hyoscyamine (annotation moved to) ... View More ...

CAS Number5908-99-6
PubChem CID656678
IUPAC Namebis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;hydrate
Molecular FormulaC34H50N2O11S
Molecular Weight694.8
Topological Polar Surface Area184
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity434
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)O
InChI
InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15?,16?;;
InChIKey
JPKKQJKQTPNWTR-BRYCGAMXSA-N
Chemical Structure
2D Structure
2D structure of Atropine sulfate monohydrate
CAS: 5908-99-6
CID: 656678
Formula: C34H50N2O11S
MW: 694.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight694.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass694.31353159
Monoisotopic Mass694.31353159
Topological Polar Surface Area184 Ų
Heavy Atom Count48
Formal Charge0
Complexity434
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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