dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate

C35H40N2O13P+ — CID 70013106

About dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate

dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate (PubChem CID 70013106) has the molecular formula C35H40N2O13P+ and a molecular weight of 727.68 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate.

Molecular Properties

• Compound Name: dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate
• PubChem CID: 70013106
• Molecular Formula: C35H40N2O13P+
• Molecular Weight: 727.68 g/mol
• Exact Mass: 727.23
• IUPAC Name: dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate
• SMILES: CCOC(=O)COC1C(O)[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(=O)[nH]c1=O.O=[P+](O)O
• InChI: InChI=1S/C35H38N2O10.HO3P/c1-5-44-29(38)21-45-31-30(39)28(47-33(31)37-19-22(2)32(40)36-34(37)41)20-46-35(23-9-7-6-8-10-23,24-11-15-26(42-3)16-12-24)25-13-17-27(43-4)18-14-25;1-4(2)3/h6-19,28,30-31,33,39H,5,20-21H2,1-4H3,(H,36,40,41);(H-,1,2,3)/p+1/t28-,30?,31?,33-;/m0./s1
• InChIKey: WNNUQANCFHLASQ-WOZHTFAKSA-O
• XLogP: 2.71
• TPSA: 205.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate?

The IUPAC name of dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate (CID 70013106) is dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate.

What is the SMILES notation for dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate?

The canonical SMILES for dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate is CCOC(=O)COC1C(O)[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(=O)[nH]c1=O.O=[P+](O)O.

What is the InChIKey of dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate?

The InChIKey is WNNUQANCFHLASQ-WOZHTFAKSA-O. The full InChI is InChI=1S/C35H38N2O10.HO3P/c1-5-44-29(38)21-45-31-30(39)28(47-33(31)37-19-22(2)32(40)36-34(37)41)20-46-35(23-9-7-6-8-10-23,24-11-15-26(42-3)16-12-24)25-13-17-27(43-4)18-14-25;1-4(2)3/h6-19,28,30-31,33,39H,5,20-21H2,1-4H3,(H,36,40,41);(H-,1,2,3)/p+1/t28-,30?,31?,33-;/m0./s1.

What are the key properties of dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate?

dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate has a molecular weight of 727.68 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate is sourced from PubChem (CID 70013106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).