Imetelstat
N-[3-[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-hydroxypropyl]hexadecanamide
Molecular Identity
Imetelstat
N-[3-[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-[[[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-hydroxypropyl]hexadecanamide
PubChem CID: 72941969
2D Structure
Properties
C148H211N68O53P13S13
Molecular Formula
4610.00
Molecular Weight
g/mol
4607.8898
Exact Mass
Da
-0.3
XLogP
Drug-like (Lipinski: < 5)
2050
TPSA
May have limited oral absorption
45
H-Bond Donors
107
H-Bond Acceptors
11900
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=S)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)NP(=S)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)NP(=S)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)NP(=S)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)NP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)NP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)NP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)NP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)NP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)NP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)NP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)NP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)NP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)N)OIsomeric SMILES
SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)NP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)NP(=S)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)NP(=S)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=NC2=C1N=C(NC2=O)N)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)NP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)N)OSynonyms(15)
ImetelstatGRN 163L868169-64-6imetelstatumRefChem:147947DTXCID0017660595'-(O-(2-Hydroxy-3-((1-oxohexadecyl)amino)propyl) hydrogen phosphorothioate)-d(3'-amino-3'-deoxy-p-thio)(T-A-G-G-G-T-T-A-G-A-C-A-A)DNA, d(3'-amino-3'-deoxy-p-thio)(T-A-G-G-G-T-T-A-G-A-C-A-A), 5'-(O-(2-hydroxy-3-((1-oxohexadecyl)amino)propyl) hydrogen phosphorothioate)DTXSID501335988F60NE4XB53GRN-163LRyteloSCHEMBL29402900GTPL13625GRN-163
Data from PubChem (NCBI)
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