2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dimethylpurin-9-ium-6-one

Base Information

• Chemical Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dimethylpurin-9-ium-6-one
• CAS No.: 69453-64-1
• Molecular Formula: C12H17N5O5
• Molecular Weight: 312.305
• DSSTox Substance ID: DTXSID001319052
• Mol file: 69453-64-1.mol

Synonyms:DTXSID001319052

Chemical Property of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dimethylpurin-9-ium-6-one

Chemical Property:

• PSA: 139.64000
• LogP: -2.66560
• XLogP3: -2.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 312.13079369
• Heavy Atom Count: 22
• Complexity: 502

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=[N+](C2=C1C(=O)N(C(=N2)N)C)C3C(C(C(O3)CO)O)O
• Isomeric SMILES: CN1C=[N+](C2=C1C(=O)N(C(=N2)N)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O