Inarigivir
1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
Molecular Identity
Inarigivir
1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID: 6912016
2D Structure
Properties
C20H26N7O10PS
Molecular Formula
587.50
Molecular Weight
g/mol
587.1199
Exact Mass
Da
-1.8
XLogP
Drug-like (Lipinski: < 5)
258
TPSA
May have limited oral absorption
5
H-Bond Donors
15
H-Bond Acceptors
1010
Complexity
SMILES
Canonical SMILES
SMILES: COC1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)OIsomeric SMILES
SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)OSynonyms(20)
Inarigivir475650-36-3SB-40TQ0A9FIV71UNII-TQ0A9FIV712'-O-Methyl-p-thiouridylyl-(3'->5')-2'-deoxyadenosine1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dioneAdenosine, 2'-O-methyl-p-thiouridylyl-(3'->5')-2'-deoxy-1-((2R,3R,4R,5R)-4-(((2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl)methoxy-hydroxyphosphinothioyl)oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl)pyrimidine-2,4-dioneRefChem:148060ORI-9020O-(((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl) O-((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl) S-hydrogen phosphorothioateEX-A3427Inarigivir(ORI-9020,SB-9000)AKOS040759116
Data from PubChem (NCBI)
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