2H-1-Benzopyran-3-carboxamide, 7-(beta-D-galactopyranosyloxy)-2-oxo-N-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl)-
Basic information
- CAS
208711-44-8- Standard SMILES
Cn1c(=O)c2[nH]c(CCCNC(=O)c3cc4ccc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4oc3=O)nc2n(C)c1=O- InChIKey
PSHIXQHKZSNFIT-XHOFLWIVSA-N- Molecular formula
- C26H29N5O11
- Average molar mass
- 587.5 g/mol
- Monoisotopic mass
- 587.18635676
Overview
used for fluorescent immunoassay
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-3-carboxamide, 7-(beta-D-galactopyranosyloxy)-2-oxo-N-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl)-
- IUPAC
- N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
- English name
- R 848
- Molecular formula
- C17H22N4O2
- Molecular weight
- 314.38218
Names & synonyms
beta-Galactosylumbelliferone theophylline79181-90-12H-1-Benzopyran-3-carboxamide, 7-(beta-D-galactopyranosyloxy)-2-oxo-N-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl)-RefChem:119376279-107-1GU-theophyllineEINECS 279-107-1N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamideDTXSID80943128NS000609698-(3-(7-beta-galactosylcoumarin-3-carboxyamido)propyl)theophylline7-(beta-D-Galactopyranosyloxy)-2-oxo-N-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl)-2H-1-benzopyran-3-carboxamide
Show more names
R 848S 28463Unii-V3dmu7pvxfResiquimod [inn]Resiquimod(Synonyms:R8481H-Imidazo(4,5-C)quinoline-1-ethanol, 4-amino-2-(ethoxymethyl)-alpha,alpha-dimethyl-
N-[3-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)propyl]-7-(beta-D-galactopyranosyloxy)-2-oxo-2H-1-benzopyran-3-carboxamideN-[3-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)propyl]-7-(I(2)-D-galactopyranosyloxy)-2-oxo-2H-1-benzopyran-3-carboxamide
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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