Einecs 264-884-1

Base Information

• Chemical Name: Einecs 264-884-1
• CAS No.: 64417-72-7
• Molecular Formula: C21H26LiN7O14P2
• Molecular Weight: 669.3582
• European Community (EC) Number: 264-884-1
• Mol file: 64417-72-7.mol

Synonyms:EINECS 264-884-1;64417-72-7;Adenosine 5'-(trihydrogen diphosphate), 5',5' ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt, monolithium salt;lithium;(2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate;C21H27N7O14P2.Li;C21-H27-N7-O14-P2.Li;Adenosine 5'-(trihydrogen diphosphate), 5'5' ester with 3-(aminocarbonyl)-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt, monolithium salt

Chemical Property of Einecs 264-884-1

Chemical Property:

• Appearance/Colour: WHITE TO OFF-WHITE POWDER
• PSA: 343.54000
• LogP: -0.85800
• Storage Temp.: 2-8°C
• Solubility.: H2O: 50 mg/mL
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 11
• Exact Mass: 669.11730096
• Heavy Atom Count: 45
• Complexity: 1130

Purity/Quality:

98%,99%, ^*data from raw suppliers

DPN ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: [Li+].C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)[O-])[O-])C(=O)N
• Isomeric SMILES: [Li+].C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)[O-])[O-])C(=O)N