disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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 53371614

About disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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 53371614) has the molecular formula C23H24FN6Na2O9P and a molecular weight of 636.50 g/mol. Its IUPAC name is disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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: 53371614
• Molecular Formula: C23H24FN6Na2O9P
• Molecular Weight: 636.50 g/mol
• Exact Mass: 636.19
• IUPAC Name: disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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(Nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)nc(Nc2ccc3c(n2)N(C([2H])([2H])OP(=O)([O-])[O-])C(=O)C(C)(C)O3)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/i3D3,4D3,5D3,10D,11D2
• InChIKey: HSYBQXDGYCYSGA-VYPHYFSJSA-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	636.50
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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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 53371614) is disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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(Nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)nc(Nc2ccc3c(n2)N(C([2H])([2H])OP(=O)([O-])[O-])C(=O)C(C)(C)O3)c1F.[Na+].[Na+].

What is the InChIKey of disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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-VYPHYFSJSA-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/i3D3,4D3,5D3,10D,11D2;;.

What are the key properties of disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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 636.50 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;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[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 53371614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).