beta-Galactosylumbelliferone theophylline

Base Information

• Chemical Name: beta-Galactosylumbelliferone theophylline
• CAS No.: 79181-90-1
• Molecular Formula: C26H29 N5 O11
• Molecular Weight: 587.53536
• European Community (EC) Number: 279-107-1
• DSSTox Substance ID: DTXSID80943128
• Nikkaji Number: J319.242C
• Wikidata: Q82920177
• Mol file: 79181-90-1.mol

Synonyms:8-(3-(7-beta-galactosylcoumarin-3-carboxyamido)propyl)theophylline;beta-galactosylumbelliferone theophylline;GU-theophylline

Chemical Property of beta-Galactosylumbelliferone theophylline

Chemical Property:

• XLogP3: -0.2
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 587.18635676
• Heavy Atom Count: 42
• Complexity: 1110

Purity/Quality:

99% ^*data from raw suppliers

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MSDS Files:

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCNC(=O)C3=CC4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC3=O
• Isomeric SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCNC(=O)C3=CC4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OC3=O

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