disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

C23H14F3N6Na2O6PS — CID 86302793

About disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 86302793) has the molecular formula C23H14F3N6Na2O6PS and a molecular weight of 636.42 g/mol. Its IUPAC name is disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• PubChem CID: 86302793
• Molecular Formula: C23H14F3N6Na2O6PS
• Molecular Weight: 636.42 g/mol
• Exact Mass: 636.02
• IUPAC Name: disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• SMILES: CSc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
• InChI: InChI=1S/C23H16F3N6O6PS.2Na/c1-40-21-28-8-12(9-29-21)16-5-6-17-18(30-16)19-15(10-27-17)20(33)31(11-38-39(35,36)37)22(34)32(19)14-4-2-3-13(7-14)23(24,25)26;;/h2-10H,11H2,1H3,(H2,35,36,37);;/q;2*+1/p-2
• InChIKey: IRCSNBGSXGTETB-UHFFFAOYSA-L
• XLogP: -3.90
• TPSA: 167.98 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.42
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The IUPAC name of disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 86302793) is disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

What is the SMILES notation for disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The canonical SMILES for disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is CSc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+].

What is the InChIKey of disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The InChIKey is IRCSNBGSXGTETB-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H16F3N6O6PS.2Na/c1-40-21-28-8-12(9-29-21)16-5-6-17-18(30-16)19-15(10-27-17)20(33)31(11-38-39(35,36)37)22(34)32(19)14-4-2-3-13(7-14)23(24,25)26;;/h2-10H,11H2,1H3,(H2,35,36,37);;/q;2*+1/p-2.

What are the key properties of disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate has a molecular weight of 636.42 g/mol, XLogP of -3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is sourced from PubChem (CID 86302793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).