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

C44H53N4O11P — CID 102402905

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

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 102402905) has the molecular formula C44H53N4O11P and a molecular weight of 844.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 102402905
• Molecular Formula: C44H53N4O11P
• Molecular Weight: 844.90 g/mol
• Exact Mass: 844.34
• IUPAC Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H53N4O11P/c1-29(2)48(30(3)4)60(56-27-11-25-45)59-41-40(58-39(51)23-14-31(5)49)37(57-42(41)47-26-24-38(50)46-43(47)52)28-55-44(32-12-9-8-10-13-32,33-15-19-35(53-6)20-16-33)34-17-21-36(54-7)22-18-34/h8-10,12-13,15-22,24,26,29-30,37,40-42H,11,14,23,27-28H2,1-7H3,(H,46,50,52)/t37-,40-,41-,42-,60?/m1/s1
• InChIKey: ALYLCLKFTCVCPI-IDPRFIKKSA-N
• XLogP: 6.40
• TPSA: 180.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.90
LogP ≤ 5	6.40
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 [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate (CID 102402905) is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate.

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

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

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

The InChIKey is ALYLCLKFTCVCPI-IDPRFIKKSA-N. The full InChI is InChI=1S/C44H53N4O11P/c1-29(2)48(30(3)4)60(56-27-11-25-45)59-41-40(58-39(51)23-14-31(5)49)37(57-42(41)47-26-24-38(50)46-43(47)52)28-55-44(32-12-9-8-10-13-32,33-15-19-35(53-6)20-16-33)34-17-21-36(54-7)22-18-34/h8-10,12-13,15-22,24,26,29-30,37,40-42H,11,14,23,27-28H2,1-7H3,(H,46,50,52)/t37-,40-,41-,42-,60?/m1/s1.

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

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 844.90 g/mol, XLogP of 6.40, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 102402905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).