4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

C43H51N4O12P — CID 10509756

About 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 10509756) has the molecular formula C43H51N4O12P and a molecular weight of 846.87 g/mol. Its IUPAC name is 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 10509756
• Molecular Formula: C43H51N4O12P
• Molecular Weight: 846.87 g/mol
• Exact Mass: 846.32
• IUPAC Name: 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC(=O)CCC(=O)O)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H51N4O12P/c1-28(2)47(29(3)4)60(56-26-10-24-44)59-39-35(57-41(46-25-23-36(48)45-42(46)52)40(39)58-38(51)22-21-37(49)50)27-55-43(30-11-8-7-9-12-30,31-13-17-33(53-5)18-14-31)32-15-19-34(54-6)20-16-32/h7-9,11-20,23,25,28-29,35,39-41H,10,21-22,26-27H2,1-6H3,(H,49,50)(H,45,48,52)/t35-,39-,40+,41-,60?/m1/s1
• InChIKey: LOEXJOLRPDBUPW-GAYMZXOOSA-N
• XLogP: 5.90
• TPSA: 200.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.87
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 10509756) is 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC(=O)CCC(=O)O)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is LOEXJOLRPDBUPW-GAYMZXOOSA-N. The full InChI is InChI=1S/C43H51N4O12P/c1-28(2)47(29(3)4)60(56-26-10-24-44)59-39-35(57-41(46-25-23-36(48)45-42(46)52)40(39)58-38(51)22-21-37(49)50)27-55-43(30-11-8-7-9-12-30,31-13-17-33(53-5)18-14-31)32-15-19-34(54-6)20-16-32/h7-9,11-20,23,25,28-29,35,39-41H,10,21-22,26-27H2,1-6H3,(H,49,50)(H,45,48,52)/t35-,39-,40+,41-,60?/m1/s1.

What are the key properties of 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 846.87 g/mol, XLogP of 5.90, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 10509756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).