[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid

C40H40N5O8P — CID 175675854

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid (PubChem CID 175675854) has the molecular formula C40H40N5O8P and a molecular weight of 749.76 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
• PubChem CID: 175675854
• Molecular Formula: C40H40N5O8P
• Molecular Weight: 749.76 g/mol
• Exact Mass: 749.26
• IUPAC Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(O)NCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H40N5O8P/c1-49-32-18-14-30(15-19-32)40(29-12-7-4-8-13-29,31-16-20-33(50-2)21-17-31)51-27-35-34(53-54(48)42-24-9-23-41)26-37(52-35)45-25-22-36(44-39(45)47)43-38(46)28-10-5-3-6-11-28/h3-8,10-22,25,34-35,37,42,48H,9,24,26-27H2,1-2H3,(H,43,44,46,47)/t34-,35+,37+,54?/m0/s1
• InChIKey: VDYRRSWODVTNMR-NYQNSEJGSA-N
• XLogP: 5.92
• TPSA: 166.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.76
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
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 [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid (CID 175675854) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid.

What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(O)NCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

The InChIKey is VDYRRSWODVTNMR-NYQNSEJGSA-N. The full InChI is InChI=1S/C40H40N5O8P/c1-49-32-18-14-30(15-19-32)40(29-12-7-4-8-13-29,31-16-20-33(50-2)21-17-31)51-27-35-34(53-54(48)42-24-9-23-41)26-37(52-35)45-25-22-36(44-39(45)47)43-38(46)28-10-5-3-6-11-28/h3-8,10-22,25,34-35,37,42,48H,9,24,26-27H2,1-2H3,(H,43,44,46,47)/t34-,35+,37+,54?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid?

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid has a molecular weight of 749.76 g/mol, XLogP of 5.92, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid is sourced from PubChem (CID 175675854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).