disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate

C23H40FN6Na2O14P — CID 175475589

About disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate

disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate (PubChem CID 175475589) has the molecular formula C23H40FN6Na2O14P and a molecular weight of 720.55 g/mol. Its IUPAC name is disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate.

Molecular Properties

• Compound Name: disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate
• PubChem CID: 175475589
• Molecular Formula: C23H40FN6Na2O14P
• Molecular Weight: 720.55 g/mol
• Exact Mass: 720.21
• IUPAC Name: disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate
• SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C23H26FN6O8P.2Na.6H2O.2H/c1-23(2)21(31)30(11-39(32,33)34)20-14(38-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4;;;;;;;;;;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);;;6*1H2;;/q;2*+1;;;;;;;2*-1
• InChIKey: KEWYGEBAZXUSLI-UHFFFAOYSA-N
• XLogP: -7.55
• TPSA: 366.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.55
LogP ≤ 5	-7.55
H-Bond Donors ≤ 5	4
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 disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate?

The IUPAC name of disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate (CID 175475589) is disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate.

What is the SMILES notation for disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate?

The canonical SMILES for disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate?

The InChIKey is KEWYGEBAZXUSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN6O8P.2Na.6H2O.2H/c1-23(2)21(31)30(11-39(32,33)34)20-14(38-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4;;;;;;;;;;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);;;6*1H2;;/q;2*+1;;;;;;;2*-1.

What are the key properties of disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate?

disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate has a molecular weight of 720.55 g/mol, XLogP of -7.55, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate is sourced from PubChem (CID 175475589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).