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Atenolol beta-D-Glucuronide

CAT: 0572-TRC-A790090-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A790090-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
889359-84-6
Synonyms
2-[4-(2-Amino-2-oxoethyl)phenoxy]-1-[[(1-methylethyl)amino]methyl]ethyl β-D-Glucopyranosiduronic Acid; Atenolol glucuronide
Hazard Statement
No Data Available
Smiles
O(C(COC1=CC=C(CC(N)=O)C=C1)CNC(C)C)[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O
Molecular Formula
C20H30N2O9
Molecular Weight
442.47
InChI
InChI=1S/C20H30N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20,22,24-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)/t13?,15-,16-,17+,18-,20+/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-((1-(4-(2-amino-2-oxoethyl)phenoxy)-3-(isopropylamino)propan-2-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Atenolol beta-D-Glucuronide
CAS Number889359-84-6
PubChem CID156593688
IUPAC Name(2S,3S,4S,5R,6R)-6-[1-[4-(2-amino-2-oxoethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC20H30N2O9
Molecular Weight442.5
XLogP-3.2
Topological Polar Surface Area181
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count31
Formal Charge0
Complexity583
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C20H30N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20,22,24-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)/t13?,15-,16-,17+,18-,20+/m0/s1
InChIKey
TUFRIQODZMVHRP-RLYWBOKJSA-N
Chemical Structure
2D Structure
2D structure of Atenolol beta-D-Glucuronide
CAS: 889359-84-6
CID: 156593688
Formula: C20H30N2O9
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
XLogP3-3.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass442.19513054
Monoisotopic Mass442.19513054
Topological Polar Surface Area181 Ų
Heavy Atom Count31
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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