[6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

C25H46N6O25P6 — CID 160858208

About [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate

[6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 160858208) has the molecular formula C25H46N6O25P6 and a molecular weight of 1016.50 g/mol. Its IUPAC name is [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
• PubChem CID: 160858208
• Molecular Formula: C25H46N6O25P6
• Molecular Weight: 1016.50 g/mol
• Exact Mass: 1016.09
• IUPAC Name: [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
• SMILES: CCc1cn(CCOCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O)nn1
• InChI: InChI=1S/C25H46N6O25P6/c1-3-19-16-30(29-28-19)10-13-48-12-8-22(33)26-9-6-4-5-7-11-49-57(36,37)52-59(40,41)54-61(44,45)56-62(46,47)55-60(42,43)53-58(38,39)50-17-21-20(32)14-23(51-21)31-15-18(2)24(34)27-25(31)35/h15-16,20-21,23,32H,3-14,17H2,1-2H3,(H,26,33)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,27,34,35)/t20?,21-,23-/m1/s1
• InChIKey: SKDIWCLNFKNNMN-CQQDSARBSA-N
• XLogP: 1.15
• TPSA: 441.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.50
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

The IUPAC name of [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate (CID 160858208) is [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is CCc1cn(CCOCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O)nn1.

What is the InChIKey of [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

The InChIKey is SKDIWCLNFKNNMN-CQQDSARBSA-N. The full InChI is InChI=1S/C25H46N6O25P6/c1-3-19-16-30(29-28-19)10-13-48-12-8-22(33)26-9-6-4-5-7-11-49-57(36,37)52-59(40,41)54-61(44,45)56-62(46,47)55-60(42,43)53-58(38,39)50-17-21-20(32)14-23(51-21)31-15-18(2)24(34)27-25(31)35/h15-16,20-21,23,32H,3-14,17H2,1-2H3,(H,26,33)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,27,34,35)/t20?,21-,23-/m1/s1.

What are the key properties of [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate?

[6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 1016.50 g/mol, XLogP of 1.15, 29 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 160858208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).