[1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C36H52N4O19P2 — CID 143505085

About [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 143505085) has the molecular formula C36H52N4O19P2 and a molecular weight of 906.77 g/mol. Its IUPAC name is [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 143505085
• Molecular Formula: C36H52N4O19P2
• Molecular Weight: 906.77 g/mol
• Exact Mass: 906.27
• IUPAC Name: [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCC(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H]1OC(/C=N\OCCOCCOCCOCc2ccc3ccccc3c2)[C@H](O)C(O)C1NC
• InChI: InChI=1S/C36H52N4O19P2/c1-3-25(58-61(49,50)59-60(47,48)55-21-27-31(43)33(45)35(57-27)40-11-10-28(41)39-36(40)46)34-29(37-2)32(44)30(42)26(56-34)19-38-54-17-16-52-13-12-51-14-15-53-20-22-8-9-23-6-4-5-7-24(23)18-22/h4-11,18-19,25-27,29-35,37,42-45H,3,12-17,20-21H2,1-2H3,(H,47,48)(H,49,50)(H,39,41,46)/b38-19-/t25?,26?,27-,29?,30+,31-,32?,33-,34-,35-/m1/s1
• InChIKey: WLIYBDXKGWHSBX-WHTUOQRUSA-N
• XLogP: -0.33
• TPSA: 317.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.77
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 143505085) is [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CCC(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H]1OC(/C=N\OCCOCCOCCOCc2ccc3ccccc3c2)[C@H](O)C(O)C1NC.

What is the InChIKey of [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is WLIYBDXKGWHSBX-WHTUOQRUSA-N. The full InChI is InChI=1S/C36H52N4O19P2/c1-3-25(58-61(49,50)59-60(47,48)55-21-27-31(43)33(45)35(57-27)40-11-10-28(41)39-36(40)46)34-29(37-2)32(44)30(42)26(56-34)19-38-54-17-16-52-13-12-51-14-15-53-20-22-8-9-23-6-4-5-7-24(23)18-22/h4-11,18-19,25-27,29-35,37,42-45H,3,12-17,20-21H2,1-2H3,(H,47,48)(H,49,50)(H,39,41,46)/b38-19-/t25?,26?,27-,29?,30+,31-,32?,33-,34-,35-/m1/s1.

What are the key properties of [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 906.77 g/mol, XLogP of -0.33, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,5R)-4,5-dihydroxy-3-(methylamino)-6-[(Z)-2-[2-[2-(naphthalen-2-ylmethoxy)ethoxy]ethoxy]ethoxyiminomethyl]oxan-2-yl]propoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 143505085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).