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N-Glucuronide Carbamazepine

CAT: 0572-TRC-N145850-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N145850-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60342-79-2
Synonyms
N-Glucuronide Carbamazepine
Hazard Statement
No Data Available
Smiles
O[C@H]1[C@H](NC(=O)N2c3ccccc3C=Cc4ccccc24)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O
Molecular Formula
C21 H20 N2 O7
Molecular Weight
412.393
InChI
InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)/t15-,16-,17+,18-,19+/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-(benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Carbamazepine glucuronide

Carbamazepine N-glucuronide is a dibenzooxazepine.

CAS Number60342-79-2
PubChem CID83870
IUPAC Name(2S,3S,4S,5R)-6-(benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H20N2O7
Molecular Weight412.4
XLogP1.3
Topological Polar Surface Area140
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity660
SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)NC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)/t15-,16-,17+,18-,19?/m0/s1
InChIKey
VKZWFMGCAPKSML-BMMZCLLGSA-N
Chemical Structure
2D Structure
2D structure of Carbamazepine glucuronide
CAS: 60342-79-2
CID: 83870
Formula: C21H20N2O7
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass412.12705098
Monoisotopic Mass412.12705098
Topological Polar Surface Area140 Ų
Heavy Atom Count30
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AR-C01331-01Carbamazepine N-Glucuronide
sc-490065A2-Hydroxy Carbamazepine β-D-Glucuronide
MBS6032188-01N-Carbamoyl Carbamazepine
RM-C021303-01Carbamazepine EP Impurity C (N-Carbamoyl Carbamazepine)
AR-C05602-01N-Nitroso Carbamazepine EP Impurity E
017792S-10-Monohydroxy-10,11-dihydro Carbamazepine O-β-D-Glucuronide Sodium Salt
sc-484603(S) -10-Monohydroxy-10,11-dihydro carbamazepine O-β-D-glucuronide sodium salt
017791(R) -10-Monohydroxy-10,11-dihydro Carbamazepine O-β-D-Glucuronide Sodium Salt
MBS6027142-01(R)-10-Monohydroxy-10,11-dihydro Carbamazepine O-beta-D-Glucuronide Sodium Salt
MBS6060401-01(S)-10-Monohydroxy-10,11-dihydro Carbamazepine O-beta-D-Glucuronide Sodium Salt

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