[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate

C12H15N2O12P3 — CID 89095830

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate (PubChem CID 89095830) has the molecular formula C12H15N2O12P3 and a molecular weight of 472.18 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate
• PubChem CID: 89095830
• Molecular Formula: C12H15N2O12P3
• Molecular Weight: 472.18 g/mol
• Exact Mass: 471.98
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate
• SMILES: C#C[C@]1(C)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C12H15N2O12P3/c1-3-12(2)9(16)7(6-23-28(19,20)26-29(21,22)25-27-18)24-10(12)14-5-4-8(15)13-11(14)17/h1,4-5,7,9-10,16H,6H2,2H3,(H,19,20)(H,21,22)(H,13,15,17)/t7-,9-,10-,12-/m1/s1
• InChIKey: ATUUHMJJSRHWKA-UGKPPGOTSA-N
• XLogP: -0.11
• TPSA: 203.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.18
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
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 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate (CID 89095830) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate is C#C[C@]1(C)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate?

The InChIKey is ATUUHMJJSRHWKA-UGKPPGOTSA-N. The full InChI is InChI=1S/C12H15N2O12P3/c1-3-12(2)9(16)7(6-23-28(19,20)26-29(21,22)25-27-18)24-10(12)14-5-4-8(15)13-11(14)17/h1,4-5,7,9-10,16H,6H2,2H3,(H,19,20)(H,21,22)(H,13,15,17)/t7-,9-,10-,12-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate has a molecular weight of 472.18 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate is sourced from PubChem (CID 89095830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).