[3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

C25H32N5O6P — CID 162065072

About [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (PubChem CID 162065072) has the molecular formula C25H32N5O6P and a molecular weight of 529.53 g/mol. Its IUPAC name is [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 162065072
• Molecular Formula: C25H32N5O6P
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.21
• IUPAC Name: [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3ccc(CCOCCN)cc3c2n1Cc1cc(OP(=O)(O)O)ccc1O
• InChI: InChI=1S/C25H32N5O6P/c1-2-3-4-22-29-23-24(30(22)15-17-14-18(6-8-21(17)31)36-37(32,33)34)19-13-16(9-11-35-12-10-26)5-7-20(19)28-25(23)27/h5-8,13-14,31H,2-4,9-12,15,26H2,1H3,(H2,27,28)(H2,32,33,34)
• InChIKey: UQWZDIPTPJPMRI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 178.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (CID 162065072) is [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3ccc(CCOCCN)cc3c2n1Cc1cc(OP(=O)(O)O)ccc1O.

What is the InChIKey of [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is UQWZDIPTPJPMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N5O6P/c1-2-3-4-22-29-23-24(30(22)15-17-14-18(6-8-21(17)31)36-37(32,33)34)19-13-16(9-11-35-12-10-26)5-7-20(19)28-25(23)27/h5-8,13-14,31H,2-4,9-12,15,26H2,1H3,(H2,27,28)(H2,32,33,34).

What are the key properties of [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

[3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 529.53 g/mol, XLogP of 3.25, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-8-[2-(2-aminoethoxy)ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 162065072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).