2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C47H53N6O10P — CID 101090463

About 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 101090463) has the molecular formula C47H53N6O10P and a molecular weight of 892.95 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 101090463
• Molecular Formula: C47H53N6O10P
• Molecular Weight: 892.95 g/mol
• Exact Mass: 892.36
• IUPAC Name: 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H53N6O10P/c1-33(2)52(34(3)4)64(61-29-12-27-48)63-41-31-44(51-28-25-43(49-45(51)54)50-46(55)59-30-26-35-17-21-39(22-18-35)53(56)57)62-42(41)32-60-47(36-13-8-6-9-14-36,37-15-10-7-11-16-37)38-19-23-40(58-5)24-20-38/h6-11,13-25,28,33-34,41-42,44H,12,26,29-32H2,1-5H3,(H,49,50,54,55)/t41-,42+,44+,64?/m0/s1
• InChIKey: ZRVKYBQUXIKTLS-SDNJGBRXSA-N
• XLogP: 8.91
• TPSA: 189.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.95
LogP ≤ 5	8.91
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 101090463) is 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCc4ccc([N+](=O)[O-])cc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is ZRVKYBQUXIKTLS-SDNJGBRXSA-N. The full InChI is InChI=1S/C47H53N6O10P/c1-33(2)52(34(3)4)64(61-29-12-27-48)63-41-31-44(51-28-25-43(49-45(51)54)50-46(55)59-30-26-35-17-21-39(22-18-35)53(56)57)62-42(41)32-60-47(36-13-8-6-9-14-36,37-15-10-7-11-16-37)38-19-23-40(58-5)24-20-38/h6-11,13-25,28,33-34,41-42,44H,12,26,29-32H2,1-5H3,(H,49,50,54,55)/t41-,42+,44+,64?/m0/s1.

What are the key properties of 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 892.95 g/mol, XLogP of 8.91, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 101090463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).