(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

Base Information

• Chemical Name: (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• CAS No.: 126828-50-0
• Molecular Formula: C25H35 N9 O5
• Molecular Weight: 541.6027
• DSSTox Substance ID: DTXSID40155301
• Nikkaji Number: J413.554G
• Wikidata: Q83023192
• ChEMBL ID: CHEMBL1950647
• Mol file: 126828-50-0.mol

Synonyms:2-((2-aminoethylamino)carbonylethylphenylethylamino)-5'-N-ethylcarboxamidoadenosine;2-APEC;APEC-2

Chemical Property of (2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 225.77000
• Density: 1.55g/cm³
• LogP: 1.20990
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 541.27611525
• Heavy Atom Count: 39
• Complexity: 802

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)NCCN)N)O)O
• Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)NCCN)N)O)O