[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C11H15N2O13P3S — CID 118612374

About [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 118612374) has the molecular formula C11H15N2O13P3S and a molecular weight of 508.23 g/mol. Its IUPAC name is [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• PubChem CID: 118612374
• Molecular Formula: C11H15N2O13P3S
• Molecular Weight: 508.23 g/mol
• Exact Mass: 507.95
• IUPAC Name: [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• SMILES: C#C[C@@]1(O)C[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C11H15N2O13P3S/c1-2-11(16)5-7(24-9(11)13-4-3-8(14)12-10(13)15)6-23-29(22,30)26-28(20,21)25-27(17,18)19/h1,3-4,7,9,16H,5-6H2,(H,20,21)(H,22,30)(H,12,14,15)(H2,17,18,19)/t7-,9+,11+,29?/m0/s1
• InChIKey: QHBLVAJSFNFADG-DBCBPBASSA-N
• XLogP: -1.35
• TPSA: 227.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.23
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 118612374) is [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is C#C[C@@]1(O)C[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is QHBLVAJSFNFADG-DBCBPBASSA-N. The full InChI is InChI=1S/C11H15N2O13P3S/c1-2-11(16)5-7(24-9(11)13-4-3-8(14)12-10(13)15)6-23-29(22,30)26-28(20,21)25-27(17,18)19/h1,3-4,7,9,16H,5-6H2,(H,20,21)(H,22,30)(H,12,14,15)(H2,17,18,19)/t7-,9+,11+,29?/m0/s1.

What are the key properties of [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 508.23 g/mol, XLogP of -1.35, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 118612374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).