(3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one

C26H31ClN5O5P — CID 167308203

About (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one

(3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one (PubChem CID 167308203) has the molecular formula C26H31ClN5O5P and a molecular weight of 559.99 g/mol. Its IUPAC name is (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one
• PubChem CID: 167308203
• Molecular Formula: C26H31ClN5O5P
• Molecular Weight: 559.99 g/mol
• Exact Mass: 559.18
• IUPAC Name: (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)OP(=O)(N[C@@H](C)C(C)=O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C26H31ClN5O5P/c1-5-35-15-23-30-24-25(21-8-6-7-9-22(21)29-26(24)28)32(23)14-16(2)36-38(34,31-17(3)18(4)33)37-20-12-10-19(27)11-13-20/h6-13,16-17H,5,14-15H2,1-4H3,(H2,28,29)(H,31,34)/t16-,17+,38?/m1/s1
• InChIKey: HBUKEYYLFAJYRF-ZKPNYBJLSA-N
• XLogP: 5.52
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.99
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one?

The IUPAC name of (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one (CID 167308203) is (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one.

What is the SMILES notation for (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one?

The canonical SMILES for (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one is CCOCc1nc2c(N)nc3ccccc3c2n1C[C@@H](C)OP(=O)(N[C@@H](C)C(C)=O)Oc1ccc(Cl)cc1.

What is the InChIKey of (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one?

The InChIKey is HBUKEYYLFAJYRF-ZKPNYBJLSA-N. The full InChI is InChI=1S/C26H31ClN5O5P/c1-5-35-15-23-30-24-25(21-8-6-7-9-22(21)29-26(24)28)32(23)14-16(2)36-38(34,31-17(3)18(4)33)37-20-12-10-19(27)11-13-20/h6-13,16-17H,5,14-15H2,1-4H3,(H2,28,29)(H,31,34)/t16-,17+,38?/m1/s1.

What are the key properties of (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one?

(3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one has a molecular weight of 559.99 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[(2R)-1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]butan-2-one is sourced from PubChem (CID 167308203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).