BL-7040
1-[4-[[3-[[3-[[3-[[5-(6-aminopurin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[5-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]-4-hydroxy-5-methylpyrimidin-2-one
Molecular Identity
BL-7040
1-[4-[[3-[[3-[[3-[[5-(6-aminopurin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[5-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]-4-hydroxy-5-methylpyrimidin-2-one
PubChem CID: 168325625
2D Structure
Properties
C194H253N64O106P19S19
Molecular Formula
6375.00
Molecular Weight
g/mol
6372.6150
Exact Mass
Da
1.6
XLogP
Drug-like (Lipinski: < 5)
2850
TPSA
May have limited oral absorption
56
H-Bond Donors
148
H-Bond Acceptors
18900
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CN(C(=O)N=C1O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3CO)N4C=CC(=N)N=C4O)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6NC(=N)N=C7O)OP(=S)(O)OCC8C(CC(O8)N9C=CC(=N)N=C9O)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OC)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=N)N=C1O)OC)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=N)N=C1O)OC)OIsomeric SMILES
SMILES: CC1=CN(C(=O)N=C1O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3CO)N4C=CC(=N)N=C4O)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6NC(=N)N=C7O)OP(=S)(O)OCC8C(CC(O8)N9C=CC(=N)N=C9O)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OC)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=N)N=C1O)OC)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=N)N=C1O)OC)OSynonyms(1)
BL-7040
Data from PubChem (NCBI)
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