[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate

C53H59N4O12P — CID 54757983

About [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate

[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate (PubChem CID 54757983) has the molecular formula C53H59N4O12P and a molecular weight of 975.04 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate
• PubChem CID: 54757983
• Molecular Formula: C53H59N4O12P
• Molecular Weight: 975.04 g/mol
• Exact Mass: 974.39
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OCOCOC(=O)c3ccccc3)[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H59N4O12P/c1-36(2)57(37(3)4)70(63-7)69-47-45(33-67-53(40-21-15-10-16-22-40,41-23-27-43(61-5)28-24-41)42-25-29-44(62-6)30-26-42)68-50(48(47)65-34-64-35-66-51(59)39-19-13-9-14-20-39)56-32-31-46(55-52(56)60)54-49(58)38-17-11-8-12-18-38/h8-32,36-37,45,47-48,50H,33-35H2,1-7H3,(H,54,55,58,60)/t45-,47-,48-,50-,70?/m1/s1
• InChIKey: HCTOWXQFYYRTJF-AYESFHCBSA-N
• XLogP: 8.97
• TPSA: 167.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.04
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate (CID 54757983) is [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OCOCOC(=O)c3ccccc3)[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate?

The InChIKey is HCTOWXQFYYRTJF-AYESFHCBSA-N. The full InChI is InChI=1S/C53H59N4O12P/c1-36(2)57(37(3)4)70(63-7)69-47-45(33-67-53(40-21-15-10-16-22-40,41-23-27-43(61-5)28-24-41)42-25-29-44(62-6)30-26-42)68-50(48(47)65-34-64-35-66-51(59)39-19-13-9-14-20-39)56-32-31-46(55-52(56)60)54-49(58)38-17-11-8-12-18-38/h8-32,36-37,45,47-48,50H,33-35H2,1-7H3,(H,54,55,58,60)/t45-,47-,48-,50-,70?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate?

[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate has a molecular weight of 975.04 g/mol, XLogP of 8.97, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-3-yl]oxymethoxymethyl benzoate is sourced from PubChem (CID 54757983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).