disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

C24H15F3N5Na2O8PS — CID 86304663

About disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 86304663) has the molecular formula C24H15F3N5Na2O8PS and a molecular weight of 667.43 g/mol. Its IUPAC name is disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• PubChem CID: 86304663
• Molecular Formula: C24H15F3N5Na2O8PS
• Molecular Weight: 667.43 g/mol
• Exact Mass: 667.01
• IUPAC Name: disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
• InChI: InChI=1S/C24H17F3N5O8PS.2Na/c1-42(38,39)19-8-5-13(10-29-19)17-6-7-18-20(30-17)21-16(11-28-18)22(33)31(12-40-41(35,36)37)23(34)32(21)15-4-2-3-14(9-15)24(25,26)27;;/h2-11H,12H2,1H3,(H2,35,36,37);;/q;2*+1/p-2
• InChIKey: XBFJNBQFNKTXBE-UHFFFAOYSA-L
• XLogP: -4.61
• TPSA: 189.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.43
LogP ≤ 5	-4.61
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-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The IUPAC name of disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 86304663) is disodium;[9-(6-methylsulfonyl-3-pyridinyl)-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-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The canonical SMILES for disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is CS(=O)(=O)c1ccc(-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-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The InChIKey is XBFJNBQFNKTXBE-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H17F3N5O8PS.2Na/c1-42(38,39)19-8-5-13(10-29-19)17-6-7-18-20(30-17)21-16(11-28-18)22(33)31(12-40-41(35,36)37)23(34)32(21)15-4-2-3-14(9-15)24(25,26)27;;/h2-11H,12H2,1H3,(H2,35,36,37);;/q;2*+1/p-2.

What are the key properties of disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate has a molecular weight of 667.43 g/mol, XLogP of -4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is sourced from PubChem (CID 86304663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).