1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate

C32H44N5O6P — CID 166582479

About 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate

1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate (PubChem CID 166582479) has the molecular formula C32H44N5O6P and a molecular weight of 635.77 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate.

Molecular Properties

• Compound Name: 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate
• PubChem CID: 166582479
• Molecular Formula: C32H44N5O6P
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.37
• IUPAC Name: 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate
• SMILES: [2H]C([2H])([2H])[C@H](N[P@@](=O)(OC[C@](C)(CCCC)n1c(COCC)nc2c(N)nc3ccccc3c21)Oc1ccccc1)C(=O)OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C32H44N5O6P/c1-7-9-19-32(6,21-41-44(39,43-24-15-11-10-12-16-24)36-23(5)31(38)42-22(3)4)37-27(20-40-8-2)35-28-29(37)25-17-13-14-18-26(25)34-30(28)33/h10-18,22-23H,7-9,19-21H2,1-6H3,(H2,33,34)(H,36,39)/t23-,32-,44+/m0/s1/i3D3,4D3,5D3,22D
• InChIKey: OAGKPQUUDORAIU-JBCZQTPASA-N
• XLogP: 6.74
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate?

The IUPAC name of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate (CID 166582479) is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate.

What is the SMILES notation for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate?

The canonical SMILES for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate is [2H]C([2H])([2H])[C@H](N[P@@](=O)(OC[C@](C)(CCCC)n1c(COCC)nc2c(N)nc3ccccc3c21)Oc1ccccc1)C(=O)OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate?

The InChIKey is OAGKPQUUDORAIU-JBCZQTPASA-N. The full InChI is InChI=1S/C32H44N5O6P/c1-7-9-19-32(6,21-41-44(39,43-24-15-11-10-12-16-24)36-23(5)31(38)42-22(3)4)37-27(20-40-8-2)35-28-29(37)25-17-13-14-18-26(25)34-30(28)33/h10-18,22-23H,7-9,19-21H2,1-6H3,(H2,33,34)(H,36,39)/t23-,32-,44+/m0/s1/i3D3,4D3,5D3,22D.

What are the key properties of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate?

1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate has a molecular weight of 635.77 g/mol, XLogP of 6.74, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]-3,3,3-trideuteriopropanoate is sourced from PubChem (CID 166582479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).