N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

C47H64N5O9PSi — CID 102465942

About N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 102465942) has the molecular formula C47H64N5O9PSi and a molecular weight of 902.11 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• PubChem CID: 102465942
• Molecular Formula: C47H64N5O9PSi
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.42
• IUPAC Name: N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C47H64N5O9PSi/c1-31(2)52(32(3)4)62(58-30-16-28-48)60-40-41(59-44(42(40)61-63(11,12)46(6,7)8)51-29-27-39(49-33(5)53)50-45(51)55)43(54)47(34-17-14-13-15-18-34,35-19-23-37(56-9)24-20-35)36-21-25-38(57-10)26-22-36/h13-15,17-27,29,31-32,40-44,54H,16,30H2,1-12H3,(H,49,50,53,55)/t40-,41+,42-,43?,44-,62?/m1/s1
• InChIKey: VGHTWWTTWZOWIG-OJVSSUGCSA-N
• XLogP: 8.56
• TPSA: 166.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The IUPAC name of N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (CID 102465942) is N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The canonical SMILES for N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1.

What is the InChIKey of N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The InChIKey is VGHTWWTTWZOWIG-OJVSSUGCSA-N. The full InChI is InChI=1S/C47H64N5O9PSi/c1-31(2)52(32(3)4)62(58-30-16-28-48)60-40-41(59-44(42(40)61-63(11,12)46(6,7)8)51-29-27-39(49-33(5)53)50-45(51)55)43(54)47(34-17-14-13-15-18-34,35-19-23-37(56-9)24-20-35)36-21-25-38(57-10)26-22-36/h13-15,17-27,29,31-32,40-44,54H,16,30H2,1-12H3,(H,49,50,53,55)/t40-,41+,42-,43?,44-,62?/m1/s1.

What are the key properties of N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 902.11 g/mol, XLogP of 8.56, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 102465942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).