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

C46H51FN5O8P — CID 171361630

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

N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 171361630) has the molecular formula C46H51FN5O8P and a molecular weight of 851.91 g/mol. Its IUPAC name is N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 171361630
• Molecular Formula: C46H51FN5O8P
• Molecular Weight: 851.91 g/mol
• Exact Mass: 851.35
• IUPAC Name: N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H51FN5O8P/c1-31(2)52(32(3)4)61(58-29-13-27-48)60-42-41(47)39(59-44(42)51-28-26-40(50-45(51)54)49-43(53)33-14-9-7-10-15-33)30-57-46(34-16-11-8-12-17-34,35-18-22-37(55-5)23-19-35)36-20-24-38(56-6)25-21-36/h7-12,14-26,28,31-32,39,41-42,44H,13,29-30H2,1-6H3,(H,49,50,53,54)/t39-,41?,42-,44-,61?/m1/s1
• InChIKey: BYZDYCULMRMWKL-ZKDXHOQSSA-N
• XLogP: 8.42
• TPSA: 146.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.91
LogP ≤ 5	8.42
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,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 171361630) is N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is BYZDYCULMRMWKL-ZKDXHOQSSA-N. The full InChI is InChI=1S/C46H51FN5O8P/c1-31(2)52(32(3)4)61(58-29-13-27-48)60-42-41(47)39(59-44(42)51-28-26-40(50-45(51)54)49-43(53)33-14-9-7-10-15-33)30-57-46(34-16-11-8-12-17-34,35-18-22-37(55-5)23-19-35)36-20-24-38(56-6)25-21-36/h7-12,14-26,28,31-32,39,41-42,44H,13,29-30H2,1-6H3,(H,49,50,53,54)/t39-,41?,42-,44-,61?/m1/s1.

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

N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 851.91 g/mol, XLogP of 8.42, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 171361630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).