tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate

C10H13N2Na4O13P3S — CID 172874745

About tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate

tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate (PubChem CID 172874745) has the molecular formula C10H13N2Na4O13P3S and a molecular weight of 586.16 g/mol. Its IUPAC name is tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 172874745
• Molecular Formula: C10H13N2Na4O13P3S
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.89
• IUPAC Name: tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate
• SMILES: Cc1cn(C2CC(O)C(COP([O-])(=S)OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H17N2O13P3S.4Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18;;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,29)(H,11,14,15)(H2,16,17,18);;;;/q;4*+1/p-4
• InChIKey: VMENGOUYFQJEIS-UHFFFAOYSA-J
• XLogP: -15.56
• TPSA: 238.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	-15.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate (CID 172874745) is tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate is Cc1cn(C2CC(O)C(COP([O-])(=S)OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

The InChIKey is VMENGOUYFQJEIS-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H17N2O13P3S.4Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18;;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,29)(H,11,14,15)(H2,16,17,18);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate?

tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate has a molecular weight of 586.16 g/mol, XLogP of -15.56, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 172874745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).