trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate

C9H11N2Na3O13P2 — CID 154809847

About trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate

trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate (PubChem CID 154809847) has the molecular formula C9H11N2Na3O13P2 and a molecular weight of 486.11 g/mol. Its IUPAC name is trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 154809847
• Molecular Formula: C9H11N2Na3O13P2
• Molecular Weight: 486.11 g/mol
• Exact Mass: 485.94
• IUPAC Name: trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate
• SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H14N2O13P2.3Na/c12-2-4-5(13)6(14)8(22-4)11-1-3(7(15)10-9(11)16)23-26(20,21)24-25(17,18)19;;;/h1,4-6,8,12-14H,2H2,(H,20,21)(H,10,15,16)(H2,17,18,19);;;/q;3*+1/p-3/t4-,5-,6-,8-;;;/m1.../s1
• InChIKey: JLZWKXJXODQBMH-FCIXCQMASA-K
• XLogP: -14.15
• TPSA: 246.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.11
LogP ≤ 5	-14.15
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;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate (CID 154809847) is trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate?

The InChIKey is JLZWKXJXODQBMH-FCIXCQMASA-K. The full InChI is InChI=1S/C9H14N2O13P2.3Na/c12-2-4-5(13)6(14)8(22-4)11-1-3(7(15)10-9(11)16)23-26(20,21)24-25(17,18)19;;;/h1,4-6,8,12-14H,2H2,(H,20,21)(H,10,15,16)(H2,17,18,19);;;/q;3*+1/p-3/t4-,5-,6-,8-;;;/m1.../s1.

What are the key properties of trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate?

trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate has a molecular weight of 486.11 g/mol, XLogP of -14.15, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 154809847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).