[2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate

C24H28ClN5O9P2 — CID 160835558

About [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate

[2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate (PubChem CID 160835558) has the molecular formula C24H28ClN5O9P2 and a molecular weight of 627.92 g/mol. Its IUPAC name is [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate
• PubChem CID: 160835558
• Molecular Formula: C24H28ClN5O9P2
• Molecular Weight: 627.92 g/mol
• Exact Mass: 627.11
• IUPAC Name: [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3cc(CNC(=O)CCl)ccc3c2n1Cc1cc(OP(=O)(O)O)ccc1OP(=O)(O)O
• InChI: InChI=1S/C24H28ClN5O9P2/c1-2-3-4-20-29-22-23(17-7-5-14(12-27-21(31)11-25)9-18(17)28-24(22)26)30(20)13-15-10-16(38-40(32,33)34)6-8-19(15)39-41(35,36)37/h5-10H,2-4,11-13H2,1H3,(H2,26,28)(H,27,31)(H2,32,33,34)(H2,35,36,37)
• InChIKey: YTYCFDAYWBWSPH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 219.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.92
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate?

The IUPAC name of [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate (CID 160835558) is [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3cc(CNC(=O)CCl)ccc3c2n1Cc1cc(OP(=O)(O)O)ccc1OP(=O)(O)O.

What is the InChIKey of [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate?

The InChIKey is YTYCFDAYWBWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O9P2/c1-2-3-4-20-29-22-23(17-7-5-14(12-27-21(31)11-25)9-18(17)28-24(22)26)30(20)13-15-10-16(38-40(32,33)34)6-8-19(15)39-41(35,36)37/h5-10H,2-4,11-13H2,1H3,(H2,26,28)(H,27,31)(H2,32,33,34)(H2,35,36,37).

What are the key properties of [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate?

[2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate has a molecular weight of 627.92 g/mol, XLogP of 3.36, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 160835558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).