[[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium

C13H18N2O10P3+ — CID 167532439

About [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium

[[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium (PubChem CID 167532439) has the molecular formula C13H18N2O10P3+ and a molecular weight of 457.23 g/mol. Its IUPAC name is [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium
• PubChem CID: 167532439
• Molecular Formula: C13H18N2O10P3+
• Molecular Weight: 457.23 g/mol
• Exact Mass: 457.03
• IUPAC Name: [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium
• SMILES: [2H]/C(=C(/[2H])P(=O)(COP=O)O[P+](C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1O
• InChI: InChI=1S/C13H17N2O10P3/c1-22-11-10(17)8(4-6-28(21,7-23-26-19)25-27(2)20)24-12(11)15-5-3-9(16)14-13(15)18/h3-6,8,10-12,17H,7H2,1-2H3/p+1/b6-4+/t8-,10+,11?,12-,28?/m1/s1/i4D,6D
• InChIKey: XMBYXPLJUYMRAK-JMHSTSNASA-O
• XLogP: 1.17
• TPSA: 163.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.23
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

The IUPAC name of [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium (CID 167532439) is [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium.

What is the SMILES notation for [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

The canonical SMILES for [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium is [2H]/C(=C(/[2H])P(=O)(COP=O)O[P+](C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1O.

What is the InChIKey of [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

The InChIKey is XMBYXPLJUYMRAK-JMHSTSNASA-O. The full InChI is InChI=1S/C13H17N2O10P3/c1-22-11-10(17)8(4-6-28(21,7-23-26-19)25-27(2)20)24-12(11)15-5-3-9(16)14-13(15)18/h3-6,8,10-12,17H,7H2,1-2H3/p+1/b6-4+/t8-,10+,11?,12-,28?/m1/s1/i4D,6D.

What are the key properties of [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium?

[[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium has a molecular weight of 457.23 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-1,2-dideuterio-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium is sourced from PubChem (CID 167532439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).