[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate

C20H25BIN2O7P — CID 169028824

About [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate

[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate (PubChem CID 169028824) has the molecular formula C20H25BIN2O7P and a molecular weight of 574.12 g/mol. Its IUPAC name is [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate
• PubChem CID: 169028824
• Molecular Formula: C20H25BIN2O7P
• Molecular Weight: 574.12 g/mol
• Exact Mass: 574.05
• IUPAC Name: [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate
• SMILES: Cc1cn([C@H]2C[C@@H](OC(=O)c3ccc(OCC(C)B(P)I)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25BIN2O7P/c1-11-8-24(20(28)23-18(11)26)17-7-15(16(9-25)30-17)31-19(27)13-3-5-14(6-4-13)29-10-12(2)21(22)32/h3-6,8,12,15-17,25H,7,9-10,32H2,1-2H3,(H,23,26,28)/t12?,15-,16-,17-/m1/s1
• InChIKey: KMNTZPQALIPBHN-PUPMKRJOSA-N
• XLogP: 1.92
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate?

The IUPAC name of [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate (CID 169028824) is [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate.

What is the SMILES notation for [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate?

The canonical SMILES for [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate is Cc1cn([C@H]2C[C@@H](OC(=O)c3ccc(OCC(C)B(P)I)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate?

The InChIKey is KMNTZPQALIPBHN-PUPMKRJOSA-N. The full InChI is InChI=1S/C20H25BIN2O7P/c1-11-8-24(20(28)23-18(11)26)17-7-15(16(9-25)30-17)31-19(27)13-3-5-14(6-4-13)29-10-12(2)21(22)32/h3-6,8,12,15-17,25H,7,9-10,32H2,1-2H3,(H,23,26,28)/t12?,15-,16-,17-/m1/s1.

What are the key properties of [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate?

[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate has a molecular weight of 574.12 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate is sourced from PubChem (CID 169028824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).