[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite

C47H65N2O9P — CID 11147235

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite (PubChem CID 11147235) has the molecular formula C47H65N2O9P and a molecular weight of 833.02 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite
• PubChem CID: 11147235
• Molecular Formula: C47H65N2O9P
• Molecular Weight: 833.02 g/mol
• Exact Mass: 832.44
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCOP(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C47H65N2O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-56-59(52)58-42-33-44(49-34-36(2)45(50)48-46(49)51)57-43(42)35-55-47(37-22-19-18-20-23-37,38-24-28-40(53-3)29-25-38)39-26-30-41(54-4)31-27-39/h18-20,22-31,34,42-44,52H,5-17,21,32-33,35H2,1-4H3,(H,48,50,51)/t42-,43+,44+,59?/m0/s1
• InChIKey: UORALXILWXTGRF-JKTBKISGSA-N
• XLogP: 10.26
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.02
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite (CID 11147235) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite is CCCCCCCCCCCCCCCCOP(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite?

The InChIKey is UORALXILWXTGRF-JKTBKISGSA-N. The full InChI is InChI=1S/C47H65N2O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-56-59(52)58-42-33-44(49-34-36(2)45(50)48-46(49)51)57-43(42)35-55-47(37-22-19-18-20-23-37,38-24-28-40(53-3)29-25-38)39-26-30-41(54-4)31-27-39/h18-20,22-31,34,42-44,52H,5-17,21,32-33,35H2,1-4H3,(H,48,50,51)/t42-,43+,44+,59?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite has a molecular weight of 833.02 g/mol, XLogP of 10.26, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite is sourced from PubChem (CID 11147235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).