7-[3-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

Base Information

• Chemical Name: 7-[3-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
• CAS No.: 169970-69-8
• Molecular Formula: C37H42 N4 O19
• Molecular Weight: 846.7448
• DSSTox Substance ID: DTXSID40937720
• Nikkaji Number: J761.002E
• Mol file: 169970-69-8.mol

Synonyms:theophylline-rutozide;TR 1722;TR-1722

Chemical Property of 7-[3-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1216°Cat760mmHg
• PKA: 5.96±0.40(Predicted)
• Flash Point: 689.2°C
• PSA: 340.48000
• Density: 1.82g/cm³
• LogP: -3.20570
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 11
• Exact Mass: 846.24432512
• Heavy Atom Count: 60
• Complexity: 1610

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCC(CN5C=NC6=C5C(=O)N(C(=O)N6C)C)O)C7=CC(=C(C=C7)O)O)O)O)O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCC(CN5C=NC6=C5C(=O)N(C(=O)N6C)C)O)C7=CC(=C(C=C7)O)O)O)O)O)O)O)O