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

C47H63FN3O12PS2 — CID 146303756

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

[(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid (PubChem CID 146303756) has the molecular formula C47H63FN3O12PS2 and a molecular weight of 976.14 g/mol. Its IUPAC name is [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid.

Molecular Properties

• Compound Name: [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid
• PubChem CID: 146303756
• Molecular Formula: C47H63FN3O12PS2
• Molecular Weight: 976.14 g/mol
• Exact Mass: 975.36
• IUPAC Name: [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid
• SMILES: COCCOCCOCCOC1CSSC(CC(C)N(C(C)C)P(O)O[C@@H]2C(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)OC(n3ccc(=O)[nH]c3=O)C2F)C1
• InChI: InChI=1S/C47H63FN3O12PS2/c1-32(2)51(33(3)28-40-29-39(31-65-66-40)60-27-26-59-25-24-58-23-22-55-4)64(54)63-44-41(62-45(43(44)48)50-21-20-42(52)49-46(50)53)30-61-47(34-10-8-7-9-11-34,35-12-16-37(56-5)17-13-35)36-14-18-38(57-6)19-15-36/h7-21,32-33,39-41,43-45,54H,22-31H2,1-6H3,(H,49,52,53)/t33?,39?,40?,41?,43?,44-,45?,64?/m1/s1
• InChIKey: NQUFJXRXMWXKDL-KKBAIOQNSA-N
• XLogP: 7.11
• TPSA: 161.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.14
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid?

The IUPAC name of [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid (CID 146303756) is [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid.

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

The canonical SMILES for [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid is COCCOCCOCCOC1CSSC(CC(C)N(C(C)C)P(O)O[C@@H]2C(COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)OC(n3ccc(=O)[nH]c3=O)C2F)C1.

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

The InChIKey is NQUFJXRXMWXKDL-KKBAIOQNSA-N. The full InChI is InChI=1S/C47H63FN3O12PS2/c1-32(2)51(33(3)28-40-29-39(31-65-66-40)60-27-26-59-25-24-58-23-22-55-4)64(54)63-44-41(62-45(43(44)48)50-21-20-42(52)49-46(50)53)30-61-47(34-10-8-7-9-11-34,35-12-16-37(56-5)17-13-35)36-14-18-38(57-6)19-15-36/h7-21,32-33,39-41,43-45,54H,22-31H2,1-6H3,(H,49,52,53)/t33?,39?,40?,41?,43?,44-,45?,64?/m1/s1.

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

[(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid has a molecular weight of 976.14 g/mol, XLogP of 7.11, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid is sourced from PubChem (CID 146303756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).