[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C11H19N2O14P3S — CID 123143018

About [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 123143018) has the molecular formula C11H19N2O14P3S and a molecular weight of 528.26 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• PubChem CID: 123143018
• Molecular Formula: C11H19N2O14P3S
• Molecular Weight: 528.26 g/mol
• Exact Mass: 527.98
• IUPAC Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• SMILES: CC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
• InChI: InChI=1S/C11H19N2O14P3S/c1-10(5-24-30(23,31)27-29(21,22)26-28(18,19)20)7(15)11(2,17)8(25-10)13-4-3-6(14)12-9(13)16/h3-4,7-8,15,17H,5H2,1-2H3,(H,21,22)(H,23,31)(H,12,14,16)(H2,18,19,20)
• InChIKey: HCJYBSRRRKJSMU-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 247.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.26
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	7
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 [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 123143018) is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is CC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O.

What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is HCJYBSRRRKJSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O14P3S/c1-10(5-24-30(23,31)27-29(21,22)26-28(18,19)20)7(15)11(2,17)8(25-10)13-4-3-6(14)12-9(13)16/h3-4,7-8,15,17H,5H2,1-2H3,(H,21,22)(H,23,31)(H,12,14,16)(H2,18,19,20).

What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 528.26 g/mol, XLogP of -1.60, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 123143018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).