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

C45H57N6O10P — CID 70994805

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

3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide (PubChem CID 70994805) has the molecular formula C45H57N6O10P and a molecular weight of 872.96 g/mol. Its IUPAC name is 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide
• PubChem CID: 70994805
• Molecular Formula: C45H57N6O10P
• Molecular Weight: 872.96 g/mol
• Exact Mass: 872.39
• IUPAC Name: 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide
• SMILES: CNC(=O)CCOC1C(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/C45H57N6O10P/c1-30(2)51(31(3)4)62(59-27-12-25-46)61-41-38(60-43(42(41)57-28-24-40(53)47-6)50-26-23-39(48-32(5)52)49-44(50)54)29-58-45(33-13-10-9-11-14-33,34-15-19-36(55-7)20-16-34)35-17-21-37(56-8)22-18-35/h9-11,13-23,26,30-31,38,41-43H,12,24,27-29H2,1-8H3,(H,47,53)(H,48,49,52,54)/t38-,41?,42?,43-,62?/m1/s1
• InChIKey: OKPBKZCXNXWHJV-TVMNYMDCSA-N
• XLogP: 6.31
• TPSA: 184.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.96
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide?

The IUPAC name of 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide (CID 70994805) is 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide.

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

The canonical SMILES for 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide is CNC(=O)CCOC1C(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 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide?

The InChIKey is OKPBKZCXNXWHJV-TVMNYMDCSA-N. The full InChI is InChI=1S/C45H57N6O10P/c1-30(2)51(31(3)4)62(59-27-12-25-46)61-41-38(60-43(42(41)57-28-24-40(53)47-6)50-26-23-39(48-32(5)52)49-44(50)54)29-58-45(33-13-10-9-11-14-33,34-15-19-36(55-7)20-16-34)35-17-21-37(56-8)22-18-35/h9-11,13-23,26,30-31,38,41-43H,12,24,27-29H2,1-8H3,(H,47,53)(H,48,49,52,54)/t38-,41?,42?,43-,62?/m1/s1.

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

3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide has a molecular weight of 872.96 g/mol, XLogP of 6.31, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxy-N-methylpropanamide is sourced from PubChem (CID 70994805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).