Basic information
- CAS
133310-19-7- Standard SMILES
Nc1nc(N)[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)nc1-c1cccc(Cl)c1Cl- InChIKey
IEVMENHZPOWVGO-XPORZQOISA-O- Molecular formula
- C15H16Cl2N5O6+
- Average molar mass
- 433.2 g/mol
- Monoisotopic mass
- 432.0477636
Overview
structure given in first source; major metabolite of lamotrigine
Names & identifiers
- Preferred name
- 3,5-Diamino-6-(2,3-dichlorophenyl)-2-beta-D-glucopyranuronosyl-1,2,4-triazinium
- IUPAC
- (2S,3S,4S,5R,6R)-6-[3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- LAMOTRIGINE-2N-GLUCURONIDE
- Molecular formula
- C15H15Cl2N5O6
- Molecular weight
- 432.22
Names & synonyms
133310-19-7Lamotrigine 2-N-glucuronideDTXSID801580733,5-Diamino-6-(2,3-dichlorophenyl)-2-beta-D-glucopyranuronosyl-1,2,4-triaziniumRefChem:910685DTXCID7080564VP2T2N5MA5Lamotrigine N2-glucuronideXO321MNH5M135288-68-5C15H16Cl2N5O6+Lamotrigine N2-Glucuronide 85%
Show more names
β-D-Glucopyranuronic acid, 1-[5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazin-2(3H)-yl]-1-deoxy-
(2S,3S,4S,5R,6R)-6-[3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acidLamotrigine-N2-glucuronideUNII-XO321MNH5Mlamotrigine-2-N-glucuronideLamotrigine-N-2-beta-D-glucuroNS00008357Q272939261,2,4-Triazinium, 3,5-diamino-6-(2,3-dichlorophenyl)-2-beta-D-glucopyranuronosyl-
Database identifiers
- CAS
133310-19-7、135288-68-5- PubChem CID
- 164342
- DTXSID
DTXSID80158073- UNII
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 1
- Complexity
- 579
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Lamotrigine
Physicochemical properties
- Boiling point
- 694.4 · 694.4±65.0 °C(Predicted)
- Density
- 2.02 · 2.02±0.1 g/cm3(Predicted)
- pka
- 2.76 · 2.76±0.70(Predicted)
- FDA UNII
- 321 MNH5M · XO321MNH5M
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Suppliers19 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州市华阳科技有限公司+8615250961469 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
杭州六可生物科技有限公司+86-571-86912261 19975279805 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
BOC Sciences16314854226 · [email protected]
Clearsynth Canada Inc.+1.415.685.4395 · [email protected]
武汉峰耀同辉化学制品有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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