[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate

C47H53N4O9PS — CID 11251523

About [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate

[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate (PubChem CID 11251523) has the molecular formula C47H53N4O9PS and a molecular weight of 881.00 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate
• PubChem CID: 11251523
• Molecular Formula: C47H53N4O9PS
• Molecular Weight: 881.00 g/mol
• Exact Mass: 880.33
• IUPAC Name: [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate
• SMILES: COc1ccc(C(SOCc2ccccc2C(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H53N4O9PS/c1-32(2)51(33(3)4)61(57-27-15-26-48)60-41-28-43(50-29-34(5)44(52)49-46(50)54)59-42(41)31-56-45(53)40-21-14-13-16-35(40)30-58-62-47(36-17-9-7-10-18-36,37-19-11-8-12-20-37)38-22-24-39(55-6)25-23-38/h7-14,16-25,29,32-33,41-43H,15,27-28,30-31H2,1-6H3,(H,49,52,54)/t41-,42+,43+,61?/m0/s1
• InChIKey: NJKSKBCKIQDXJD-QUZMAVINSA-N
• XLogP: 8.82
• TPSA: 154.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.00
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate?

The IUPAC name of [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate (CID 11251523) is [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate.

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

The canonical SMILES for [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate is COc1ccc(C(SOCc2ccccc2C(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is NJKSKBCKIQDXJD-QUZMAVINSA-N. The full InChI is InChI=1S/C47H53N4O9PS/c1-32(2)51(33(3)4)61(57-27-15-26-48)60-41-28-43(50-29-34(5)44(52)49-46(50)54)59-42(41)31-56-45(53)40-21-14-13-16-35(40)30-58-62-47(36-17-9-7-10-18-36,37-19-11-8-12-20-37)38-22-24-39(55-6)25-23-38/h7-14,16-25,29,32-33,41-43H,15,27-28,30-31H2,1-6H3,(H,49,52,54)/t41-,42+,43+,61?/m0/s1.

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

[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate has a molecular weight of 881.00 g/mol, XLogP of 8.82, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxymethyl]benzoate is sourced from PubChem (CID 11251523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).