N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C47H53FN5O8P — CID 172642889

About N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 172642889) has the molecular formula C47H53FN5O8P and a molecular weight of 865.94 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 172642889
• Molecular Formula: C47H53FN5O8P
• Molecular Weight: 865.94 g/mol
• Exact Mass: 865.36
• IUPAC Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C(F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H53FN5O8P/c1-31(2)53(32(3)4)62(59-28-14-27-49)61-42-40(60-45(41(42)48)52-29-33(5)43(51-46(52)55)50-44(54)34-15-10-8-11-16-34)30-58-47(35-17-12-9-13-18-35,36-19-23-38(56-6)24-20-36)37-21-25-39(57-7)26-22-37/h8-13,15-26,29,31-32,40-42,45H,14,28,30H2,1-7H3,(H,50,51,54,55)/t40-,41?,42+,45-,62?/m1/s1
• InChIKey: XYPAFCMPDQWTME-ZJMMVNSGSA-N
• XLogP: 8.73
• TPSA: 146.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.94
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 172642889) is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C(F)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is XYPAFCMPDQWTME-ZJMMVNSGSA-N. The full InChI is InChI=1S/C47H53FN5O8P/c1-31(2)53(32(3)4)62(59-28-14-27-49)61-42-40(60-45(41(42)48)52-29-33(5)43(51-46(52)55)50-44(54)34-15-10-8-11-16-34)30-58-47(35-17-12-9-13-18-35,36-19-23-38(56-6)24-20-36)37-21-25-39(57-7)26-22-37/h8-13,15-26,29,31-32,40-42,45H,14,28,30H2,1-7H3,(H,50,51,54,55)/t40-,41?,42+,45-,62?/m1/s1.

What are the key properties of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 865.94 g/mol, XLogP of 8.73, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 172642889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).