N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide

C41H52N5O9P — CID 130275183

About N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide

N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide (PubChem CID 130275183) has the molecular formula C41H52N5O9P and a molecular weight of 789.87 g/mol. Its IUPAC name is N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide
• PubChem CID: 130275183
• Molecular Formula: C41H52N5O9P
• Molecular Weight: 789.87 g/mol
• Exact Mass: 789.35
• IUPAC Name: N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](N3CC=C(NC(C)=O)N(OP(OCCC#N)N(C(C)C)C(C)C)C3=O)C[C@@H]2O)cc1
• InChI: InChI=1S/C41H52N5O9P/c1-27(2)46(28(3)4)56(53-25-11-23-42)55-45-36(43-29(5)47)22-24-44(40(45)50)37-26-35(48)38(54-37)39(49)41(30-12-9-8-10-13-30,31-14-18-33(51-6)19-15-31)32-16-20-34(52-7)21-17-32/h8-10,12-22,27-28,35,37-39,48-49H,11,24-26H2,1-7H3,(H,43,47)/t35-,37+,38-,39?,56?/m0/s1
• InChIKey: RTXORNKJIWIOLF-SHSQJVMRSA-N
• XLogP: 5.80
• TPSA: 166.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.87
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide?

The IUPAC name of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide (CID 130275183) is N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide?

The canonical SMILES for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](N3CC=C(NC(C)=O)N(OP(OCCC#N)N(C(C)C)C(C)C)C3=O)C[C@@H]2O)cc1.

What is the InChIKey of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide?

The InChIKey is RTXORNKJIWIOLF-SHSQJVMRSA-N. The full InChI is InChI=1S/C41H52N5O9P/c1-27(2)46(28(3)4)56(53-25-11-23-42)55-45-36(43-29(5)47)22-24-44(40(45)50)37-26-35(48)38(54-37)39(49)41(30-12-9-8-10-13-30,31-14-18-33(51-6)19-15-31)32-16-20-34(52-7)21-17-32/h8-10,12-22,27-28,35,37-39,48-49H,11,24-26H2,1-7H3,(H,43,47)/t35-,37+,38-,39?,56?/m0/s1.

What are the key properties of N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide?

N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide has a molecular weight of 789.87 g/mol, XLogP of 5.80, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxo-4H-pyrimidin-6-yl]acetamide is sourced from PubChem (CID 130275183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).