Adenylyl (2'-5')-adenylyl-(2'-5')adenosine bis-phosphoramidate

[(2S,3R,4S,5R)-4-[amino-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxyoxolan-2-yl]methoxyphosphonamidic acid

Also Known As: Aaa-bppa|KST-1A8587|Adenylyl (2'-5')-adenylyl-(2'-5')adenosine bis-phosphoramidate|[(2s,3r,4s,5r)-4-[(amino{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}phosphoryl)oxy]-5-(6-amino-9h-purin-9-yl)-3-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-4-hydroxytetrahydrofuran-2-yl]methyl hydrogen phosphoramidate(non-preferred name)|[(2S,3R,4S,5R)-4-[amino-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxyoxolan-2-yl]methoxyphosphonamidic acid|Adenosine, P-amino-P-deoxyadenylyl-(2'-5')-P-amino-P-deoxyadenylyl-(2'-5')-

Molecular Formula	C30H39N17O14P2
Molecular Weight	923.23376 g/mol
LogP	-7.6
Topological Polar Surface Area	472.0 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	28
Rotatable Bonds	13
Exact Mass	923.23376
Monoisotopic Mass	923.23376
Heavy Atoms	63
Complexity	1730.0

Chemical Identifiers

CAS Number	85455-74-9
SMILES	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@@H]4[C@H](O[C@H]([C@@]4(O)OP(=O)(N)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)O)N8C=NC9=C(N=CN=C98)N)COP(=O)(N)O)O)O)N
InChIKey	MRSOWYPIBMTROY-JDDFFJJZSA-N