(1S,3S,4R)-Entecavir

Base Information

• Chemical Name: (1S,3S,4R)-Entecavir
• CAS No.: 1367369-79-6
• Molecular Formula: C12H15N5O3
• Molecular Weight: 277.28
• DSSTox Substance ID: DTXSID701112392
• Mol file: 1367369-79-6.mol

Synonyms:(1S,3S,4R)-Entecavir;1367369-79-6;2-amino-9-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;2-Amino-9-((1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one;SCHEMBL3436985;DTXSID701112392;AMY38950;2-amino-9-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one;6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-

Chemical Property of (1S,3S,4R)-Entecavir

Chemical Property:

• PKA: 14.22±0.60(Predicted)
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 277.11748936
• Heavy Atom Count: 20
• Complexity: 480

Purity/Quality:

99.90% ^*data from raw suppliers

(1S,3S,4R)-Entecavir ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N
• Isomeric SMILES: C=C1[C@H](C[C@H]([C@@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N
• Uses: (1S,3S,4R)-Entecavir is an isomeric impurity of antiviral drug Entecavir (E558900).