(1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate

C47H61N4O11P — CID 162366912

About (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate

(1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate (PubChem CID 162366912) has the molecular formula C47H61N4O11P and a molecular weight of 889.00 g/mol. Its IUPAC name is (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate.

Molecular Properties

• Compound Name: (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate
• PubChem CID: 162366912
• Molecular Formula: C47H61N4O11P
• Molecular Weight: 889.00 g/mol
• Exact Mass: 888.41
• IUPAC Name: (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate
• SMILES: COCCOC1C(OP(CC(=O)OC(C)(C)CC#N)N(C(C)C)C(C)C)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C47H61N4O11P/c1-31(2)51(32(3)4)63(30-40(52)61-46(6,7)24-25-48)62-41-39(60-44(42(41)58-27-26-55-8)50-28-33(5)43(53)49-45(50)54)29-59-47(34-14-12-11-13-15-34,35-16-20-37(56-9)21-17-35)36-18-22-38(57-10)23-19-36/h11-23,28,31-32,39,41-42,44H,24,26-27,29-30H2,1-10H3,(H,49,53,54)
• InChIKey: PPPDJCQWCDXLTG-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 172.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.00
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

The IUPAC name of (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate (CID 162366912) is (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate.

What is the SMILES notation for (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

The canonical SMILES for (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate is COCCOC1C(OP(CC(=O)OC(C)(C)CC#N)N(C(C)C)C(C)C)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

The InChIKey is PPPDJCQWCDXLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N4O11P/c1-31(2)51(32(3)4)63(30-40(52)61-46(6,7)24-25-48)62-41-39(60-44(42(41)58-27-26-55-8)50-28-33(5)43(53)49-45(50)54)29-59-47(34-14-12-11-13-15-34,35-16-20-37(56-9)21-17-35)36-18-22-38(57-10)23-19-36/h11-23,28,31-32,39,41-42,44H,24,26-27,29-30H2,1-10H3,(H,49,53,54).

What are the key properties of (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate?

(1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate has a molecular weight of 889.00 g/mol, XLogP of 6.85, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate is sourced from PubChem (CID 162366912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).