[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate

C37H34N3O10P-2 — CID 134885514

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate (PubChem CID 134885514) has the molecular formula C37H34N3O10P-2 and a molecular weight of 711.66 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] phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
• PubChem CID: 134885514
• Molecular Formula: C37H34N3O10P-2
• Molecular Weight: 711.66 g/mol
• Exact Mass: 711.20
• IUPAC Name: [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)([O-])[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H36N3O10P/c1-46-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-24-32-31(50-51(43,44)45)23-34(49-32)40-22-21-33(39-36(40)42)38-35(41)25-9-5-3-6-10-25/h3-22,31-32,34H,23-24H2,1-2H3,(H2,43,44,45)(H,38,39,41,42)/p-2/t31-,32+,34+/m0/s1
• InChIKey: JCWUPJDNXCAOPG-VOTWKOMSSA-L
• XLogP: 4.02
• TPSA: 173.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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] phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate (CID 134885514) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate.

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] phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)([O-])[O-])(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] phosphate?

The InChIKey is JCWUPJDNXCAOPG-VOTWKOMSSA-L. The full InChI is InChI=1S/C37H36N3O10P/c1-46-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-24-32-31(50-51(43,44)45)23-34(49-32)40-22-21-33(39-36(40)42)38-35(41)25-9-5-3-6-10-25/h3-22,31-32,34H,23-24H2,1-2H3,(H2,43,44,45)(H,38,39,41,42)/p-2/t31-,32+,34+/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] phosphate?

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate has a molecular weight of 711.66 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 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] phosphate is sourced from PubChem (CID 134885514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).