[[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C35H50N3O20P3 — CID 163978828

About [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 163978828) has the molecular formula C35H50N3O20P3 and a molecular weight of 925.71 g/mol. Its IUPAC name is [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 163978828
• Molecular Formula: C35H50N3O20P3
• Molecular Weight: 925.71 g/mol
• Exact Mass: 925.22
• IUPAC Name: [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=CCOCOC1C[C@H](n2cc(/C=C/CNC(=O)COC(COc3cccc(C(=O)CCCCC)c3)OCC=C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C35H50N3O20P3/c1-4-7-8-14-28(39)25-11-9-13-27(18-25)52-23-33(51-17-6-3)53-22-31(40)36-15-10-12-26-20-38(35(42)37-34(26)41)32-19-29(54-24-50-16-5-2)30(56-32)21-55-60(46,47)58-61(48,49)57-59(43,44)45/h5-6,9-13,18,20,29-30,32-33H,2-4,7-8,14-17,19,21-24H2,1H3,(H,36,40)(H,46,47)(H,48,49)(H,37,41,42)(H2,43,44,45)/b12-10+/t29?,30-,32-,33?/m1/s1
• InChIKey: LKSHKIOJXZAABH-QBEWSZOKSA-N
• XLogP: 3.23
• TPSA: 316.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 163978828) is [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CCOCOC1C[C@H](n2cc(/C=C/CNC(=O)COC(COc3cccc(C(=O)CCCCC)c3)OCC=C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LKSHKIOJXZAABH-QBEWSZOKSA-N. The full InChI is InChI=1S/C35H50N3O20P3/c1-4-7-8-14-28(39)25-11-9-13-27(18-25)52-23-33(51-17-6-3)53-22-31(40)36-15-10-12-26-20-38(35(42)37-34(26)41)32-19-29(54-24-50-16-5-2)30(56-32)21-55-60(46,47)58-61(48,49)57-59(43,44)45/h5-6,9-13,18,20,29-30,32-33H,2-4,7-8,14-17,19,21-24H2,1H3,(H,36,40)(H,46,47)(H,48,49)(H,37,41,42)(H2,43,44,45)/b12-10+/t29?,30-,32-,33?/m1/s1.

What are the key properties of [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 925.71 g/mol, XLogP of 3.23, 30 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 163978828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).