Atropine sulfateProduct ingredient for Atropine

Name
Atropine sulfate
Drug Entry
Atropine

An alkaloid, originally from Atropa belladonna, but found in other plants, mainly solanaceae.

Accession Number
DBSALT003103
Structure
Thumb
Synonyms
Atropine sulfate hydrate / Atropine sulfate monohydrate / Atropine sulphate hydrate / Atropine sulphate monohydrate
UNII
03J5ZE7KA5
CAS Number
5908-99-6
Weight
Average: 694.84
Monoisotopic: 694.313531612
Chemical Formula
C34H50N2O11S
InChI Key
JPKKQJKQTPNWTR-CHYDPLAESA-N
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?;;
IUPAC Name
bis((1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate) sulfuric acid hydrate
SMILES
O.OS(O)(=O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
ChemSpider
16498735
ChEMBL
CHEMBL3182372
Wikipedia
Atropine
Predicted Properties
PropertyValueSource
logP1.57ChemAxon
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)9.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity80.82 m3·mol-1ChemAxon
Polarizability31.61 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon