[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid

C39H46FN4O8P — CID 91798494

About [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid (PubChem CID 91798494) has the molecular formula C39H46FN4O8P and a molecular weight of 748.79 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
• PubChem CID: 91798494
• Molecular Formula: C39H46FN4O8P
• Molecular Weight: 748.79 g/mol
• Exact Mass: 748.30
• IUPAC Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2OP(O)N(C(C)C)C(C)(C)CCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H46FN4O8P/c1-26(2)44(38(3,4)22-10-23-41)53(47)52-35-32(51-36(34(35)40)43-24-21-33(45)42-37(43)46)25-50-39(27-11-8-7-9-12-27,28-13-17-30(48-5)18-14-28)29-15-19-31(49-6)20-16-29/h7-9,11-21,24,26,32,34-36,47H,10,22,25H2,1-6H3,(H,42,45,46)/t32-,34-,35-,36-,53?/m1/s1
• InChIKey: QUZORLUOYCZCQM-DKLULZPJSA-N
• XLogP: 6.20
• TPSA: 148.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.79
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

The IUPAC name of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid (CID 91798494) is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2OP(O)N(C(C)C)C(C)(C)CCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

The InChIKey is QUZORLUOYCZCQM-DKLULZPJSA-N. The full InChI is InChI=1S/C39H46FN4O8P/c1-26(2)44(38(3,4)22-10-23-41)53(47)52-35-32(51-36(34(35)40)43-24-21-33(45)42-37(43)46)25-50-39(27-11-8-7-9-12-27,28-13-17-30(48-5)18-14-28)29-15-19-31(49-6)20-16-29/h7-9,11-21,24,26,32,34-36,47H,10,22,25H2,1-6H3,(H,42,45,46)/t32-,34-,35-,36-,53?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid has a molecular weight of 748.79 g/mol, XLogP of 6.20, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid is sourced from PubChem (CID 91798494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).