[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C13H21N2O15P3 — CID 87682105

About [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 87682105) has the molecular formula C13H21N2O15P3 and a molecular weight of 538.23 g/mol. Its IUPAC name is [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87682105
• Molecular Formula: C13H21N2O15P3
• Molecular Weight: 538.23 g/mol
• Exact Mass: 538.02
• IUPAC Name: [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: C=CCOOC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C13H21N2O15P3/c1-3-4-25-28-9-5-11(15-6-8(2)12(16)14-13(15)17)27-10(9)7-26-32(21,22)30-33(23,24)29-31(18,19)20/h3,6,9-11H,1,4-5,7H2,2H3,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/t9?,10-,11-/m1/s1
• InChIKey: YFFWOROVPPUVBR-FHZGLPGMSA-N
• XLogP: -0.02
• TPSA: 242.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.23
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 87682105) is [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is C=CCOOC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

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

The InChIKey is YFFWOROVPPUVBR-FHZGLPGMSA-N. The full InChI is InChI=1S/C13H21N2O15P3/c1-3-4-25-28-9-5-11(15-6-8(2)12(16)14-13(15)17)27-10(9)7-26-32(21,22)30-33(23,24)29-31(18,19)20/h3,6,9-11H,1,4-5,7H2,2H3,(H,21,22)(H,23,24)(H,14,16,17)(H2,18,19,20)/t9?,10-,11-/m1/s1.

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

[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 538.23 g/mol, XLogP of -0.02, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87682105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).