tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C12H13Li4N2O14P3 — CID 171323169

About tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 171323169) has the molecular formula C12H13Li4N2O14P3 and a molecular weight of 529.92 g/mol. Its IUPAC name is tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 171323169
• Molecular Formula: C12H13Li4N2O14P3
• Molecular Weight: 529.92 g/mol
• Exact Mass: 530.02
• IUPAC Name: tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CC#Cc1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C12H17N2O14P3.4Li/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(26-10)6-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;/h5,8-10,15H,4,6H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20);;;;/q;4*+1/p-4
• InChIKey: NHTDXJMUNDYUGK-UHFFFAOYSA-J
• XLogP: -15.61
• TPSA: 255.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.92
LogP ≤ 5	-15.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 171323169) is tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CC#Cc1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is NHTDXJMUNDYUGK-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H17N2O14P3.4Li/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(26-10)6-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;/h5,8-10,15H,4,6H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20);;;;/q;4*+1/p-4.

What are the key properties of tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 529.92 g/mol, XLogP of -15.61, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 171323169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).