2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid

C16H28N2O11P2 — CID 146384358

About 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid

2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid (PubChem CID 146384358) has the molecular formula C16H28N2O11P2 and a molecular weight of 486.35 g/mol. Its IUPAC name is 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid
• PubChem CID: 146384358
• Molecular Formula: C16H28N2O11P2
• Molecular Weight: 486.35 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid
• SMILES: COCCO[C@@H]1C(OP(C)(=O)O)[C@@H](C(C)CP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H28N2O11P2/c1-9-7-18(16(20)17-14(9)19)15-13(27-6-5-26-3)12(29-30(4,21)22)11(28-15)10(2)8-31(23,24)25/h7,10-13,15H,5-6,8H2,1-4H3,(H,21,22)(H,17,19,20)(H2,23,24,25)/t10?,11-,12?,13-,15-/m1/s1
• InChIKey: PFVLBQYINALAMS-KBZRWIBZSA-N
• XLogP: -0.21
• TPSA: 186.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid?

The IUPAC name of 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid (CID 146384358) is 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid.

What is the SMILES notation for 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid?

The canonical SMILES for 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid is COCCO[C@@H]1C(OP(C)(=O)O)[C@@H](C(C)CP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid?

The InChIKey is PFVLBQYINALAMS-KBZRWIBZSA-N. The full InChI is InChI=1S/C16H28N2O11P2/c1-9-7-18(16(20)17-14(9)19)15-13(27-6-5-26-3)12(29-30(4,21)22)11(28-15)10(2)8-31(23,24)25/h7,10-13,15H,5-6,8H2,1-4H3,(H,21,22)(H,17,19,20)(H2,23,24,25)/t10?,11-,12?,13-,15-/m1/s1.

What are the key properties of 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid?

2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid has a molecular weight of 486.35 g/mol, XLogP of -0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid is sourced from PubChem (CID 146384358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).