[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate

C23H26FN6O9P — CID 53372400

About [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate

[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate (PubChem CID 53372400) has the molecular formula C23H26FN6O9P and a molecular weight of 589.52 g/mol. Its IUPAC name is [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
• PubChem CID: 53372400
• Molecular Formula: C23H26FN6O9P
• Molecular Weight: 589.52 g/mol
• Exact Mass: 589.20
• IUPAC Name: [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
• SMILES: [2H]c1nc(Nc2cc(OC)c(OC)c(OC)c2)nc(Nc2nc3c(c([2H])c2[2H])OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(=O)N3COP(=O)(O)O)c1F
• InChI: InChI=1S/C23H26FN6O9P/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)/i1D3,2D3,6D,7D,10D
• InChIKey: GKDRMWXFWHEQQT-CEXWDZCMSA-N
• XLogP: 3.09
• TPSA: 186.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

The IUPAC name of [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate (CID 53372400) is [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

The canonical SMILES for [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate is [2H]c1nc(Nc2cc(OC)c(OC)c(OC)c2)nc(Nc2nc3c(c([2H])c2[2H])OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(=O)N3COP(=O)(O)O)c1F.

What is the InChIKey of [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

The InChIKey is GKDRMWXFWHEQQT-CEXWDZCMSA-N. The full InChI is InChI=1S/C23H26FN6O9P/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)/i1D3,2D3,6D,7D,10D.

What are the key properties of [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate has a molecular weight of 589.52 g/mol, XLogP of 3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 53372400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).