[2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate

C21H33N2O12P — CID 118132235

About [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate

[2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate (PubChem CID 118132235) has the molecular formula C21H33N2O12P and a molecular weight of 536.47 g/mol. Its IUPAC name is [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate.

Molecular Properties

• Compound Name: [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate
• PubChem CID: 118132235
• Molecular Formula: C21H33N2O12P
• Molecular Weight: 536.47 g/mol
• Exact Mass: 536.18
• IUPAC Name: [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate
• SMILES: CCCC(=O)OCC(COP(=O)(O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)OC(=O)CCC
• InChI: InChI=1S/C21H33N2O12P/c1-4-6-18(25)31-11-14(33-19(26)7-5-2)12-32-36(29,30)35-15-8-17(34-16(15)10-24)23-9-13(3)20(27)22-21(23)28/h9,14-17,24H,4-8,10-12H2,1-3H3,(H,29,30)(H,22,27,28)/t14?,15-,16-,17-/m1/s1
• InChIKey: HXGMLYPNUMWLPZ-XMMHPARDSA-N
• XLogP: 0.68
• TPSA: 192.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate?

The IUPAC name of [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate (CID 118132235) is [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate.

What is the SMILES notation for [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate?

The canonical SMILES for [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate is CCCC(=O)OCC(COP(=O)(O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)OC(=O)CCC.

What is the InChIKey of [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate?

The InChIKey is HXGMLYPNUMWLPZ-XMMHPARDSA-N. The full InChI is InChI=1S/C21H33N2O12P/c1-4-6-18(25)31-11-14(33-19(26)7-5-2)12-32-36(29,30)35-15-8-17(34-16(15)10-24)23-9-13(3)20(27)22-21(23)28/h9,14-17,24H,4-8,10-12H2,1-3H3,(H,29,30)(H,22,27,28)/t14?,15-,16-,17-/m1/s1.

What are the key properties of [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate?

[2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate has a molecular weight of 536.47 g/mol, XLogP of 0.68, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butanoyloxy-3-[hydroxy-[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxypropyl] butanoate is sourced from PubChem (CID 118132235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).