sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid

C23H27FN6NaO9P — CID 175869528

About sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid

sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid (PubChem CID 175869528) has the molecular formula C23H27FN6NaO9P and a molecular weight of 604.46 g/mol. Its IUPAC name is sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid.

Molecular Properties

• Compound Name: sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid
• PubChem CID: 175869528
• Molecular Formula: C23H27FN6NaO9P
• Molecular Weight: 604.46 g/mol
• Exact Mass: 604.15
• IUPAC Name: sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid
• SMILES: COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3C)OC(C)(C)C(=O)[N-]4)n2)cc(OC)c1OC.O=P(O)(O)O.[Na+]
• InChI: InChI=1S/C23H25FN6O5.Na.H3O4P/c1-11-7-16-20(29-21(31)23(2,3)35-16)28-18(11)27-19-13(24)10-25-22(30-19)26-12-8-14(32-4)17(34-6)15(9-12)33-5;;1-5(2,3)4/h7-10H,1-6H3,(H3,25,26,27,28,29,30,31);;(H3,1,2,3,4)/q;+1;/p-1
• InChIKey: WDLNCSWVAWXQJJ-UHFFFAOYSA-M
• XLogP: 0.61
• TPSA: 208.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.46
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid?

The IUPAC name of sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid (CID 175869528) is sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid.

What is the SMILES notation for sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid?

The canonical SMILES for sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid is COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3C)OC(C)(C)C(=O)[N-]4)n2)cc(OC)c1OC.O=P(O)(O)O.[Na+].

What is the InChIKey of sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid?

The InChIKey is WDLNCSWVAWXQJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25FN6O5.Na.H3O4P/c1-11-7-16-20(29-21(31)23(2,3)35-16)28-18(11)27-19-13(24)10-25-22(30-19)26-12-8-14(32-4)17(34-6)15(9-12)33-5;;1-5(2,3)4/h7-10H,1-6H3,(H3,25,26,27,28,29,30,31);;(H3,1,2,3,4)/q;+1;/p-1.

What are the key properties of sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid?

sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid has a molecular weight of 604.46 g/mol, XLogP of 0.61, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;8-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3,3,9-trimethyl-2-oxa-7-aza-5-azanidabicyclo[4.4.0]deca-1(6),7,9-trien-4-one;phosphoric acid is sourced from PubChem (CID 175869528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).