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

C55H48N4O14P2S — CID 11018609

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

[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate (PubChem CID 11018609) has the molecular formula C55H48N4O14P2S and a molecular weight of 1083.02 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-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate
• PubChem CID: 11018609
• Molecular Formula: C55H48N4O14P2S
• Molecular Weight: 1083.02 g/mol
• Exact Mass: 1082.24
• IUPAC Name: [[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=S)(Oc2ccc([N+](=O)[O-])cc2)OP(=O)(Oc2ccccc2)Oc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C55H48N4O14P2S/c1-65-44-29-23-41(24-30-44)55(40-17-9-4-10-18-40,42-25-31-45(66-2)32-26-42)67-38-50-49(37-52(68-50)58-36-35-51(57-54(58)61)56-53(60)39-15-7-3-8-16-39)72-75(76,71-48-33-27-43(28-34-48)59(62)63)73-74(64,69-46-19-11-5-12-20-46)70-47-21-13-6-14-22-47/h3-36,49-50,52H,37-38H2,1-2H3,(H,56,57,60,61)/t49-,50+,52+,75?/m0/s1
• InChIKey: JLQZHSFYHOMFGM-YCNRWSJGSA-N
• XLogP: 11.69
• TPSA: 207.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.02
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate (CID 11018609) is [[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl 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]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=S)(Oc2ccc([N+](=O)[O-])cc2)OP(=O)(Oc2ccccc2)Oc2ccccc2)(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-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate?

The InChIKey is JLQZHSFYHOMFGM-YCNRWSJGSA-N. The full InChI is InChI=1S/C55H48N4O14P2S/c1-65-44-29-23-41(24-30-44)55(40-17-9-4-10-18-40,42-25-31-45(66-2)32-26-42)67-38-50-49(37-52(68-50)58-36-35-51(57-54(58)61)56-53(60)39-15-7-3-8-16-39)72-75(76,71-48-33-27-43(28-34-48)59(62)63)73-74(64,69-46-19-11-5-12-20-46)70-47-21-13-6-14-22-47/h3-36,49-50,52H,37-38H2,1-2H3,(H,56,57,60,61)/t49-,50+,52+,75?/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-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate?

[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate has a molecular weight of 1083.02 g/mol, XLogP of 11.69, 22 rotatable bonds, 1 hydrogen bond donors, and 17 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-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate is sourced from PubChem (CID 11018609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).