[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid

C18H24N2O12P2 — CID 126497902

About [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid

[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid (PubChem CID 126497902) has the molecular formula C18H24N2O12P2 and a molecular weight of 522.34 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid
• PubChem CID: 126497902
• Molecular Formula: C18H24N2O12P2
• Molecular Weight: 522.34 g/mol
• Exact Mass: 522.08
• IUPAC Name: [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid
• SMILES: Cc1cc(CO)cc(CP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)C2O)c1
• InChI: InChI=1S/C18H24N2O12P2/c1-10-4-11(7-21)6-12(5-10)9-33(26,27)32-34(28,29)30-8-13-15(23)16(24)17(31-13)20-3-2-14(22)19-18(20)25/h2-6,13,15-17,21,23-24H,7-9H2,1H3,(H,26,27)(H,28,29)(H,19,22,25)/t13-,15?,16+,17-/m1/s1
• InChIKey: VFBKJPXTJYIWPS-NHFRXMKASA-N
• XLogP: -0.52
• TPSA: 217.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.34
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	6
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 [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid?

The IUPAC name of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid (CID 126497902) is [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid?

The canonical SMILES for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid is Cc1cc(CO)cc(CP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)C2O)c1.

What is the InChIKey of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid?

The InChIKey is VFBKJPXTJYIWPS-NHFRXMKASA-N. The full InChI is InChI=1S/C18H24N2O12P2/c1-10-4-11(7-21)6-12(5-10)9-33(26,27)32-34(28,29)30-8-13-15(23)16(24)17(31-13)20-3-2-14(22)19-18(20)25/h2-6,13,15-17,21,23-24H,7-9H2,1H3,(H,26,27)(H,28,29)(H,19,22,25)/t13-,15?,16+,17-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid?

[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid has a molecular weight of 522.34 g/mol, XLogP of -0.52, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid is sourced from PubChem (CID 126497902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).