N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid

C41H52N5O9P — CID 173132078

About N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid

N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 173132078) has the molecular formula C41H52N5O9P and a molecular weight of 789.87 g/mol. Its IUPAC name is N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

• Compound Name: N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid
• PubChem CID: 173132078
• Molecular Formula: C41H52N5O9P
• Molecular Weight: 789.87 g/mol
• Exact Mass: 789.35
• IUPAC Name: N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid
• SMILES: CC(C)N(C(C)C)[P@](O)OCCC#N.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2NC(C)=O)cc1
• InChI: InChI=1S/C32H33N3O7.C9H19N2O2P/c1-20(37)33-30-26(18-35(31(39)34-30)29-17-27(38)28(19-36)42-29)32(21-7-5-4-6-8-21,22-9-13-24(40-2)14-10-22)23-11-15-25(41-3)16-12-23;1-8(2)11(9(3)4)14(12)13-7-5-6-10/h4-16,18,27-29,36,38H,17,19H2,1-3H3,(H,33,34,37,39);8-9,12H,5,7H2,1-4H3/t27-,28+,29+;14-/m01/s1
• InChIKey: WJZWDGBTJKKUKN-NAPCFDBFSA-N
• XLogP: 5.50
• TPSA: 188.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.87
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid?

The IUPAC name of N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid (CID 173132078) is N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid.

What is the SMILES notation for N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid?

The canonical SMILES for N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid is CC(C)N(C(C)C)[P@](O)OCCC#N.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2NC(C)=O)cc1.

What is the InChIKey of N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid?

The InChIKey is WJZWDGBTJKKUKN-NAPCFDBFSA-N. The full InChI is InChI=1S/C32H33N3O7.C9H19N2O2P/c1-20(37)33-30-26(18-35(31(39)34-30)29-17-27(38)28(19-36)42-29)32(21-7-5-4-6-8-21,22-9-13-24(40-2)14-10-22)23-11-15-25(41-3)16-12-23;1-8(2)11(9(3)4)14(12)13-7-5-6-10/h4-16,18,27-29,36,38H,17,19H2,1-3H3,(H,33,34,37,39);8-9,12H,5,7H2,1-4H3/t27-,28+,29+;14-/m01/s1.

What are the key properties of N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid?

N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 789.87 g/mol, XLogP of 5.50, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 173132078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).