[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate

C13H19N2O14P3 — CID 87854987

About [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate

[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate (PubChem CID 87854987) has the molecular formula C13H19N2O14P3 and a molecular weight of 520.22 g/mol. Its IUPAC name is [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate
• PubChem CID: 87854987
• Molecular Formula: C13H19N2O14P3
• Molecular Weight: 520.22 g/mol
• Exact Mass: 520.00
• IUPAC Name: [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate
• SMILES: C#CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C13H19N2O14P3/c1-3-4-25-30(19,20)28-32(23,24)29-31(21,22)26-7-10-9(16)5-11(27-10)15-6-8(2)12(17)14-13(15)18/h1,6,9-11,16H,4-5,7H2,2H3,(H,19,20)(H,21,22)(H,23,24)(H,14,17,18)/t9-,10+,11+/m0/s1
• InChIKey: FOQASZMRSDACDE-HBNTYKKESA-N
• XLogP: -0.51
• TPSA: 233.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.22
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate?

The IUPAC name of [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate (CID 87854987) is [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate.

What is the SMILES notation for [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate?

The canonical SMILES for [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate is C#CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate?

The InChIKey is FOQASZMRSDACDE-HBNTYKKESA-N. The full InChI is InChI=1S/C13H19N2O14P3/c1-3-4-25-30(19,20)28-32(23,24)29-31(21,22)26-7-10-9(16)5-11(27-10)15-6-8(2)12(17)14-13(15)18/h1,6,9-11,16H,4-5,7H2,2H3,(H,19,20)(H,21,22)(H,23,24)(H,14,17,18)/t9-,10+,11+/m0/s1.

What are the key properties of [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate?

[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate has a molecular weight of 520.22 g/mol, XLogP of -0.51, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate is sourced from PubChem (CID 87854987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).