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5-Hydroxymethyl Tolterodine beta-D-Glucuronide

CAT: 0572-TRC-H948368-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H948368-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
210573-52-7
Hazard Statement
No Data Available
Smiles
CC(C)N(CC[C@H](c1ccccc1)c2cc(CO)ccc2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)C(C)C
Molecular Formula
C28 H39 N O8
Molecular Weight
517.611
InChI
InChI=1S/C28H39NO8/c1-16(2)29(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-30)10-11-22(21)36-28-25(33)23(31)24(32)26(37-28)27(34)35/h5-11,14,16-17,20,23-26,28,30-33H,12-13,15H2,1-4H3,(H,34,35)/t20-,23+,24+,25-,26+,28-/m1/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl beta-D-glucopyranosiduronic acid
CAS Number210573-52-7
PubChem CID71749184
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC28H39NO8
Molecular Weight517.6
XLogP0.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity692
SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(C)C
InChI
InChI=1S/C28H39NO8/c1-16(2)29(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-30)10-11-22(21)36-28-25(33)23(31)24(32)26(37-28)27(34)35/h5-11,14,16-17,20,23-26,28,30-33H,12-13,15H2,1-4H3,(H,34,35)/t20-,23+,24+,25-,26+,28-/m1/s1
InChIKey
NTDPQHVAFNCNKD-GYQAOLNFSA-N
Chemical Structure
2D Structure
2D structure of 2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl beta-D-glucopyranosiduronic acid
CAS: 210573-52-7
CID: 71749184
Formula: C28H39NO8
MW: 517.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.6
XLogP30.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass517.26756720
Monoisotopic Mass517.26756720
Topological Polar Surface Area140 Ų
Heavy Atom Count37
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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