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

C44H56N5O10P — CID 169408484

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

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 169408484) has the molecular formula C44H56N5O10P and a molecular weight of 845.93 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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• PubChem CID: 169408484
• Molecular Formula: C44H56N5O10P
• Molecular Weight: 845.93 g/mol
• Exact Mass: 845.38
• IUPAC Name: N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• SMILES: COCCOC1[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(C)=O)nc1=O
• InChI: InChI=1S/C44H56N5O10P/c1-30(2)49(31(3)4)60(57-26-12-24-45)59-40-38(58-42(41(40)55-28-27-52-6)48-25-23-39(46-32(5)50)47-43(48)51)29-56-44(33-13-10-9-11-14-33,34-15-19-36(53-7)20-16-34)35-17-21-37(54-8)22-18-35/h9-11,13-23,25,30-31,38,40-42H,12,26-29H2,1-8H3,(H,46,47,50,51)/t38-,40+,41?,42-,60?/m1/s1
• InChIKey: VSHRWOKGZWQVKY-VYXSKTBPSA-N
• XLogP: 6.82
• TPSA: 164.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.93
LogP ≤ 5	6.82
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': '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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide (CID 169408484) is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide.

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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is COCCOC1[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(C)=O)nc1=O.

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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

The InChIKey is VSHRWOKGZWQVKY-VYXSKTBPSA-N. The full InChI is InChI=1S/C44H56N5O10P/c1-30(2)49(31(3)4)60(57-26-12-24-45)59-40-38(58-42(41(40)55-28-27-52-6)48-25-23-39(46-32(5)50)47-43(48)51)29-56-44(33-13-10-9-11-14-33,34-15-19-36(53-7)20-16-34)35-17-21-37(54-8)22-18-35/h9-11,13-23,25,30-31,38,40-42H,12,26-29H2,1-8H3,(H,46,47,50,51)/t38-,40+,41?,42-,60?/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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide?

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 845.93 g/mol, XLogP of 6.82, 22 rotatable bonds, 1 hydrogen bond donors, and 14 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-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 169408484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).