Rgls-4326
1-[(1S,3R,4R,6S,7S)-1-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(1S,3R,4R,6S,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-[[[(1S,3R,4R,6S,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4R,6S,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
Molecular Identity
Rgls-4326
1-[(1S,3R,4R,6S,7S)-1-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(1S,3R,4R,6S,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-[[[(1S,3R,4R,6S,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4R,6S,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID: 154824286
2D Structure
Properties
C95H115F3N32O51P8S8
Molecular Formula
3082.40
Molecular Weight
g/mol
3081.3041
Exact Mass
Da
-7.8
XLogP
Drug-like (Lipinski: < 5)
1290
TPSA
May have limited oral absorption
21
H-Bond Donors
74
H-Bond Acceptors
8070
Complexity
SMILES
Canonical SMILES
SMILES: CC1C2(C(C(O1)C(O2)N3C=NC4=C(N=CN=C43)N)OP(=S)(O)OCC56C(OC(C5OP(=O)(OCC7C(C(C(O7)N8C=CC(=NC8=O)N)OC)OP(=S)(O)OCC9C(C(C(O9)N1C=NC2=C(N=CN=C21)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)F)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)F)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)OC)OP(=S)(O)OCC12C(OC(C1OP(=S)(O)OCC13C(OC(C1O)C(O3)N1C=NC3=C1N=C(NC3=O)N)C)C(O2)N1C=CC(=O)NC1=O)C)S)C(O6)N1C=NC2=C1N=C(NC2=O)N)C)COIsomeric SMILES
SMILES: C[C@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=S)(O)OC[C@]56[C@@H](O[C@H]([C@@H]5OP(=O)(OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=CC(=NC8=O)N)OC)OP(=S)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=NC2=C(N=CN=C21)N)F)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)F)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)F)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)OC)OP(=S)(O)OC[C@]12[C@@H](O[C@H]([C@@H]1OP(=S)(O)OC[C@]13[C@@H](O[C@H]([C@@H]1O)[C@@H](O3)N1C=NC3=C1N=C(NC3=O)N)C)[C@@H](O2)N1C=CC(=O)NC1=O)C)S)[C@@H](O6)N1C=NC2=C1N=C(NC2=O)N)C)COSynonyms(5)
UNII-UCH3QQH1C0UCH3QQH1C0RGLS-4326RefChem:179064RGLS4326
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Rgls-4326
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