[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

C19H26N2O19P4 — CID 21059425

About [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 21059425) has the molecular formula C19H26N2O19P4 and a molecular weight of 710.31 g/mol. Its IUPAC name is [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
• PubChem CID: 21059425
• Molecular Formula: C19H26N2O19P4
• Molecular Weight: 710.31 g/mol
• Exact Mass: 710.01
• IUPAC Name: [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
• SMILES: CCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1O
• InChI: InChI=1S/C19H26N2O19P4/c1-2-10-34-41(26,27)38-43(30,31)40-44(32,33)39-42(28,29)35-11-13-15(23)16(37-18(24)12-6-4-3-5-7-12)17(36-13)21-9-8-14(22)20-19(21)25/h3-9,13,15-17,23H,2,10-11H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,20,22,25)
• InChIKey: VVSCYDVQJRBPCA-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 305.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.31
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The IUPAC name of [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (CID 21059425) is [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.

What is the SMILES notation for [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The canonical SMILES for [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is CCCOP(=O)(O)OP(=O)(O)OP(=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)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The InChIKey is VVSCYDVQJRBPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O19P4/c1-2-10-34-41(26,27)38-43(30,31)40-44(32,33)39-42(28,29)35-11-13-15(23)16(37-18(24)12-6-4-3-5-7-12)17(36-13)21-9-8-14(22)20-19(21)25/h3-9,13,15-17,23H,2,10-11H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,20,22,25).

What are the key properties of [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 710.31 g/mol, XLogP of 0.92, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 21059425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).