RefChem:79997

[(2R,3S,4R,5R)-5-[6-[2-[[9-[(2R,3R,4R,5R)-3-(2-acetamidopentanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 2-[(2R)-2-aminopropyl]benzoate

Also Known As: Sid 769271|KST-1A8211|2'(3')-O-(N-Acetyl)-L-leucyl-2'(3')-O-L-phenylalanyl-(1,2-diadenosin-N(6)-yl)ethane|[(2R,3S,4R,5R)-5-[6-[2-[[9-[(2R,3R,4R,5R)-3-(2-acetamidopentanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 2-[(2R)-2-aminopropyl]benzoate|[(2r,3s,4r,5r)-5-(6-{[2-({9-[(2r,3r,4r,5r)-3-{[2-(acetylamino)pentanoyl]oxy}-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9h-purin-6-yl}amino)ethyl]amino}-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl 2-[(2r)-2-aminopropyl]benzoate(non-preferred name)|2'(3')-O-(N-acetyl)-L-leucyl-2'(3')-O-L-phenylalanyl- (1,2-diadenosin-N(6)-yl)ethane|L-Phenylalanine, 2'(or 3')-ester with N-(2-((9-(2'(or 3')-O-(2-(acetylamino)-4-methyl-1-oxopentyl)-beta-D-ribofuranosyl)-9H-purin-6-yl)amino)ethyl)adenosine

Molecular Formula	C39H50N12O11
Molecular Weight	862.3722 g/mol
LogP	-0.1
Topological Polar Surface Area	318.0 Ų
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	20
Rotatable Bonds	20
Exact Mass	862.3722
Monoisotopic Mass	862.3722
Heavy Atoms	62
Complexity	1500.0

Chemical Identifiers

CAS Number	781-38-4
SMILES	CCCC(C(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCNC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7C[C@@H](C)N)O)O)CO)O)NC(=O)C
InChIKey	BRDWGVXYNVQPKN-GODPYPPRSA-N