[hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C13H21N2O14P3 — CID 123653657

About [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 123653657) has the molecular formula C13H21N2O14P3 and a molecular weight of 522.23 g/mol. Its IUPAC name is [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123653657
• Molecular Formula: C13H21N2O14P3
• Molecular Weight: 522.23 g/mol
• Exact Mass: 522.02
• IUPAC Name: [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cn(C2OC3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCC2C3O)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H21N2O14P3/c1-7-5-15(12(18)14-10(7)17)11-8-3-2-4-13(27-11,9(8)16)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,8-9,11,16H,2-4,6H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)
• InChIKey: WKMUGXZWKUDNHS-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 244.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.23
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 123653657) is [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cn(C2OC3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCC2C3O)c(=O)[nH]c1=O.

What is the InChIKey of [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is WKMUGXZWKUDNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O14P3/c1-7-5-15(12(18)14-10(7)17)11-8-3-2-4-13(27-11,9(8)16)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,8-9,11,16H,2-4,6H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21).

What are the key properties of [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 522.23 g/mol, XLogP of -0.38, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[8-hydroxy-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxabicyclo[3.2.1]octan-5-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123653657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).