disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

C23H24FN6Na2O9P — CID 53371999

About disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (PubChem CID 53371999) has the molecular formula C23H24FN6Na2O9P and a molecular weight of 639.52 g/mol. Its IUPAC name is disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
• PubChem CID: 53371999
• Molecular Formula: C23H24FN6Na2O9P
• Molecular Weight: 639.52 g/mol
• Exact Mass: 639.21
• IUPAC Name: disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
• SMILES: [2H]c1nc(N([2H])c2c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2[2H])nc(Nc2nc3c(c([2H])c2[2H])OC(C)(C)C(=O)N3COP(=O)([O-])[O-])c1F.[Na+].[Na+]
• InChI: InChI=1S/C23H26FN6O9P.2Na/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)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);;/q;2*+1/p-2/i3D3,4D3,5D3,6D,7D,8D,9D,10D;;/hD
• InChIKey: HSYBQXDGYCYSGA-NBRNLXQLSA-L
• XLogP: -4.16
• TPSA: 192.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.52
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?

The IUPAC name of disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (CID 53371999) is disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate.

What is the SMILES notation for disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?

The canonical SMILES for disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is [2H]c1nc(N([2H])c2c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2[2H])nc(Nc2nc3c(c([2H])c2[2H])OC(C)(C)C(=O)N3COP(=O)([O-])[O-])c1F.[Na+].[Na+].

What is the InChIKey of disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?

The InChIKey is HSYBQXDGYCYSGA-NBRNLXQLSA-L. The full InChI is InChI=1S/C23H26FN6O9P.2Na/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)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);;/q;2*+1/p-2/i3D3,4D3,5D3,6D,7D,8D,9D,10D;;/hD.

What are the key properties of disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?

disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate has a molecular weight of 639.52 g/mol, XLogP of -4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-[N,2,6-trideuterio-3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is sourced from PubChem (CID 53371999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).