[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium

C36H42N2O10P+ — CID 177396366

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium (PubChem CID 177396366) has the molecular formula C36H42N2O10P+ and a molecular weight of 693.71 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]oxy-(5-hydroxypentoxy)-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium
• PubChem CID: 177396366
• Molecular Formula: C36H42N2O10P+
• Molecular Weight: 693.71 g/mol
• Exact Mass: 693.26
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+](=O)OCCCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H41N2O10P/c1-25-23-38(35(41)37-34(25)40)33-22-31(48-49(42)46-21-9-5-8-20-39)32(47-33)24-45-36(26-10-6-4-7-11-26,27-12-16-29(43-2)17-13-27)28-14-18-30(44-3)19-15-28/h4,6-7,10-19,23,31-33,39H,5,8-9,20-22,24H2,1-3H3/p+1/t31-,32+,33+/m0/s1
• InChIKey: IVLYTHFZESGXRH-WIHCDAFUSA-O
• XLogP: 5.38
• TPSA: 147.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]oxy-(5-hydroxypentoxy)-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium (CID 177396366) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium.

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]oxy-(5-hydroxypentoxy)-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+](=O)OCCCCCO)(c2ccccc2)c2ccc(OC)cc2)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]oxy-(5-hydroxypentoxy)-oxophosphanium?

The InChIKey is IVLYTHFZESGXRH-WIHCDAFUSA-O. The full InChI is InChI=1S/C36H41N2O10P/c1-25-23-38(35(41)37-34(25)40)33-22-31(48-49(42)46-21-9-5-8-20-39)32(47-33)24-45-36(26-10-6-4-7-11-26,27-12-16-29(43-2)17-13-27)28-14-18-30(44-3)19-15-28/h4,6-7,10-19,23,31-33,39H,5,8-9,20-22,24H2,1-3H3/p+1/t31-,32+,33+/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]oxy-(5-hydroxypentoxy)-oxophosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium has a molecular weight of 693.71 g/mol, XLogP of 5.38, 17 rotatable bonds, 2 hydrogen bond donors, and 11 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]oxy-(5-hydroxypentoxy)-oxophosphanium is sourced from PubChem (CID 177396366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).