[(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane

C104H190N13O33P3 — CID 165029544

About [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane

[(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane (PubChem CID 165029544) has the molecular formula C104H190N13O33P3 and a molecular weight of 2243.64 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane
• PubChem CID: 165029544
• Molecular Formula: C104H190N13O33P3
• Molecular Weight: 2243.64 g/mol
• Exact Mass: 2242.28
• IUPAC Name: [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane
• SMILES: C.C.C.C.CC(=O)OC[C@H](COCCOCCOCCO)OC(C)=O.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CCCCc1nc2c(N)nc3cc(OCCO)ccc3c2n1CCC.CCCCc1nc2c(N)nc3cc(OCCOP(=O)(O)OCCOCCOCCOC[C@@H](COC(C)=O)OC(C)=O)ccc3c2n1CCO.CCOCNP(OCCOCCOCCOC[C@@H](COC(C)=O)OC(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C31H47N4O13P.C22H45N2O9P.C19H26N4O2.C15H32N3OP.C13H24O8.4CH4/c1-4-5-6-28-34-29-30(35(28)9-10-36)26-8-7-24(19-27(26)33-31(29)32)44-16-18-47-49(39,40)46-17-15-42-12-11-41-13-14-43-20-25(48-23(3)38)21-45-22(2)37;1-8-27-17-23-34(24(18(2)3)19(4)5)32-14-13-29-10-9-28-11-12-30-15-22(33-21(7)26)16-31-20(6)25;1-3-5-6-16-22-17-18(23(16)9-4-2)14-8-7-13(25-11-10-24)12-15(14)21-19(17)20;1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;1-11(15)20-10-13(21-12(2)16)9-19-8-7-18-6-5-17-4-3-14;;;;/h7-8,19,25,36H,4-6,9-18,20-21H2,1-3H3,(H2,32,33)(H,39,40);18-19,22-23H,8-17H2,1-7H3;7-8,12,24H,3-6,9-11H2,1-2H3,(H2,20,21);12-15H,9,11H2,1-8H3;13-14H,3-10H2,1-2H3;4*1H4/t25-;22-,34?;;;13-;;;;/m00..0..../s1
• InChIKey: MKUCOKSRDFVAAG-BZKLDTLHSA-N
• XLogP: 14.77
• TPSA: 562.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 77
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.64
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane?

The IUPAC name of [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane (CID 165029544) is [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane.

What is the SMILES notation for [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane?

The canonical SMILES for [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane is C.C.C.C.CC(=O)OC[C@H](COCCOCCOCCO)OC(C)=O.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CCCCc1nc2c(N)nc3cc(OCCO)ccc3c2n1CCC.CCCCc1nc2c(N)nc3cc(OCCOP(=O)(O)OCCOCCOCCOC[C@@H](COC(C)=O)OC(C)=O)ccc3c2n1CCO.CCOCNP(OCCOCCOCCOC[C@@H](COC(C)=O)OC(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane?

The InChIKey is MKUCOKSRDFVAAG-BZKLDTLHSA-N. The full InChI is InChI=1S/C31H47N4O13P.C22H45N2O9P.C19H26N4O2.C15H32N3OP.C13H24O8.4CH4/c1-4-5-6-28-34-29-30(35(28)9-10-36)26-8-7-24(19-27(26)33-31(29)32)44-16-18-47-49(39,40)46-17-15-42-12-11-41-13-14-43-20-25(48-23(3)38)21-45-22(2)37;1-8-27-17-23-34(24(18(2)3)19(4)5)32-14-13-29-10-9-28-11-12-30-15-22(33-21(7)26)16-31-20(6)25;1-3-5-6-16-22-17-18(23(16)9-4-2)14-8-7-13(25-11-10-24)12-15(14)21-19(17)20;1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;1-11(15)20-10-13(21-12(2)16)9-19-8-7-18-6-5-17-4-3-14;;;;/h7-8,19,25,36H,4-6,9-18,20-21H2,1-3H3,(H2,32,33)(H,39,40);18-19,22-23H,8-17H2,1-7H3;7-8,12,24H,3-6,9-11H2,1-2H3,(H2,20,21);12-15H,9,11H2,1-8H3;13-14H,3-10H2,1-2H3;4*1H4/t25-;22-,34?;;;13-;;;;/m00..0..../s1.

What are the key properties of [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane?

[(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane has a molecular weight of 2243.64 g/mol, XLogP of 14.77, 77 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetyloxy-3-[2-[2-[2-[2-[4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-[2-[[di(propan-2-yl)amino]-(ethoxymethylamino)phosphanyl]oxyethoxy]ethoxy]ethoxy]propyl] acetate;[(2S)-2-acetyloxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl] acetate;2-(4-amino-2-butyl-1-propylimidazo[4,5-c]quinolin-7-yl)oxyethanol;3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;methane is sourced from PubChem (CID 165029544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).