[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate

C22H30N2O13P2 — CID 21059422

About [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate

[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate (PubChem CID 21059422) has the molecular formula C22H30N2O13P2 and a molecular weight of 592.43 g/mol. Its IUPAC name is [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
• PubChem CID: 21059422
• Molecular Formula: C22H30N2O13P2
• Molecular Weight: 592.43 g/mol
• Exact Mass: 592.12
• IUPAC Name: [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
• SMILES: CCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1O
• InChI: InChI=1S/C22H30N2O13P2/c1-2-3-4-8-13-33-38(29,30)37-39(31,32)34-14-16-18(26)19(36-21(27)15-9-6-5-7-10-15)20(35-16)24-12-11-17(25)23-22(24)28/h5-7,9-12,16,18-20,26H,2-4,8,13-14H2,1H3,(H,29,30)(H,31,32)(H,23,25,28)
• InChIKey: BGKXWYIANGVWDY-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 212.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.43
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The IUPAC name of [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate (CID 21059422) is [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate.

What is the SMILES notation for [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The canonical SMILES for [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate is CCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1O.

What is the InChIKey of [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The InChIKey is BGKXWYIANGVWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O13P2/c1-2-3-4-8-13-33-38(29,30)37-39(31,32)34-14-16-18(26)19(36-21(27)15-9-6-5-7-10-15)20(35-16)24-12-11-17(25)23-22(24)28/h5-7,9-12,16,18-20,26H,2-4,8,13-14H2,1H3,(H,29,30)(H,31,32)(H,23,25,28).

What are the key properties of [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate has a molecular weight of 592.43 g/mol, XLogP of 1.85, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 21059422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).