[2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid

C51H58FN8O13P — CID 170334000

About [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid

[2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 170334000) has the molecular formula C51H58FN8O13P and a molecular weight of 1041.04 g/mol. Its IUPAC name is [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

• Compound Name: [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid
• PubChem CID: 170334000
• Molecular Formula: C51H58FN8O13P
• Molecular Weight: 1041.04 g/mol
• Exact Mass: 1040.38
• IUPAC Name: [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2Cc2noc([C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OC)[C@@H]3C(C#N)COP(O)N(C(C)C)C(C)C)n2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H58FN8O13P/c1-29(2)60(30(3)4)74(65)70-27-31(26-53)42-44(72-48(45(42)68-7)59-24-22-41(62)56-50(59)64)46-54-39(57-73-46)25-37-38(71-47(43(37)52)58-23-21-40(61)55-49(58)63)28-69-51(32-11-9-8-10-12-32,33-13-17-35(66-5)18-14-33)34-15-19-36(67-6)20-16-34/h8-24,29-31,37-38,42-45,47-48,65H,25,27-28H2,1-7H3,(H,55,61,63)(H,56,62,64)/t31?,37-,38-,42-,43-,44+,45-,47-,48-,74?/m1/s1
• InChIKey: ATVCNEMMOJKOEI-VUMFZHIHSA-N
• XLogP: 5.29
• TPSA: 260.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?

The IUPAC name of [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid (CID 170334000) is [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid.

What is the SMILES notation for [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?

The canonical SMILES for [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2Cc2noc([C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OC)[C@@H]3C(C#N)COP(O)N(C(C)C)C(C)C)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?

The InChIKey is ATVCNEMMOJKOEI-VUMFZHIHSA-N. The full InChI is InChI=1S/C51H58FN8O13P/c1-29(2)60(30(3)4)74(65)70-27-31(26-53)42-44(72-48(45(42)68-7)59-24-22-41(62)56-50(59)64)46-54-39(57-73-46)25-37-38(71-47(43(37)52)58-23-21-40(61)55-49(58)63)28-69-51(32-11-9-8-10-12-32,33-13-17-35(66-5)18-14-33)34-15-19-36(67-6)20-16-34/h8-24,29-31,37-38,42-45,47-48,65H,25,27-28H2,1-7H3,(H,55,61,63)(H,56,62,64)/t31?,37-,38-,42-,43-,44+,45-,47-,48-,74?/m1/s1.

What are the key properties of [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?

[2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 1041.04 g/mol, XLogP of 5.29, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 170334000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).