trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C9H12N2Na3O15P3 — CID 170920540

About trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 170920540) has the molecular formula C9H12N2Na3O15P3 and a molecular weight of 550.09 g/mol. Its IUPAC name is trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 170920540
• Molecular Formula: C9H12N2Na3O15P3
• Molecular Weight: 550.09 g/mol
• Exact Mass: 549.91
• IUPAC Name: trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: O=C1N=CC(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)C2O)C(=O)N1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H15N2O15P3.3Na/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14;;;/h1,3-7,12-13H,2H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/q;3*+1/p-3
• InChIKey: RKJXDFZYISVIRC-UHFFFAOYSA-K
• XLogP: -13.13
• TPSA: 276.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.09
LogP ≤ 5	-13.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 170920540) is trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is O=C1N=CC(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)C2O)C(=O)N1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is RKJXDFZYISVIRC-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H15N2O15P3.3Na/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14;;;/h1,3-7,12-13H,2H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/q;3*+1/p-3.

What are the key properties of trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 550.09 g/mol, XLogP of -13.13, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 170920540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).