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

C24H15F3N7Na2O7P — CID 86305183

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

disodium;[9-(2-acetamidopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 86305183) has the molecular formula C24H15F3N7Na2O7P and a molecular weight of 647.37 g/mol. Its IUPAC name is disodium;[9-(2-acetamidopyrimidin-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-acetamidopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• PubChem CID: 86305183
• Molecular Formula: C24H15F3N7Na2O7P
• Molecular Weight: 647.37 g/mol
• Exact Mass: 647.05
• IUPAC Name: disodium;[9-(2-acetamidopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• SMILES: CC(=O)Nc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
• InChI: InChI=1S/C24H17F3N7O7P.2Na/c1-12(35)31-22-29-8-13(9-30-22)17-5-6-18-19(32-17)20-16(10-28-18)21(36)33(11-41-42(38,39)40)23(37)34(20)15-4-2-3-14(7-15)24(25,26)27;;/h2-10H,11H2,1H3,(H2,38,39,40)(H,29,30,31,35);;/q;2*+1/p-2
• InChIKey: GLHIECTXEGWNMO-UHFFFAOYSA-L
• XLogP: -4.66
• TPSA: 197.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.37
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	1
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-acetamidopyrimidin-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-acetamidopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 86305183) is disodium;[9-(2-acetamidopyrimidin-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-acetamidopyrimidin-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-acetamidopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is CC(=O)Nc1ncc(-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-acetamidopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The InChIKey is GLHIECTXEGWNMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H17F3N7O7P.2Na/c1-12(35)31-22-29-8-13(9-30-22)17-5-6-18-19(32-17)20-16(10-28-18)21(36)33(11-41-42(38,39)40)23(37)34(20)15-4-2-3-14(7-15)24(25,26)27;;/h2-10H,11H2,1H3,(H2,38,39,40)(H,29,30,31,35);;/q;2*+1/p-2.

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

disodium;[9-(2-acetamidopyrimidin-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 647.37 g/mol, XLogP of -4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[9-(2-acetamidopyrimidin-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 86305183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).