N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C45H59N6O8P — CID 142452559

About N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 142452559) has the molecular formula C45H59N6O8P and a molecular weight of 842.98 g/mol. Its IUPAC name is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 142452559
• Molecular Formula: C45H59N6O8P
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.41
• IUPAC Name: N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CCCCOP(OC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C45H59N6O8P/c1-10-11-25-57-60(51(30(4)5)31(6)7)59-37-26-39(50-28-46-40-41(50)47-44(49-43(40)53)48-42(52)29(2)3)58-38(37)27-56-45(32-15-13-12-14-16-32,33-17-21-35(54-8)22-18-33)34-19-23-36(55-9)24-20-34/h12-24,28-31,37-39H,10-11,25-27H2,1-9H3,(H2,47,48,49,52,53)
• InChIKey: APOQUGVHBMNWGT-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 151.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 142452559) is N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CCCCOP(OC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is APOQUGVHBMNWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N6O8P/c1-10-11-25-57-60(51(30(4)5)31(6)7)59-37-26-39(50-28-46-40-41(50)47-44(49-43(40)53)48-42(52)29(2)3)58-38(37)27-56-45(32-15-13-12-14-16-32,33-17-21-35(54-8)22-18-33)34-19-23-36(55-9)24-20-34/h12-24,28-31,37-39H,10-11,25-27H2,1-9H3,(H2,47,48,49,52,53).

What are the key properties of N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 842.98 g/mol, XLogP of 8.58, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 142452559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).