disodium;[6-[[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 phosphate

C23H24FN6Na2O9P — CID 53373042

About disodium;[6-[[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 phosphate

disodium;[6-[[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 phosphate (PubChem CID 53373042) has the molecular formula C23H24FN6Na2O9P and a molecular weight of 630.47 g/mol. Its IUPAC name is disodium;[6-[[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 phosphate.

Molecular Properties

• Compound Name: disodium;[6-[[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 phosphate
• PubChem CID: 53373042
• Molecular Formula: C23H24FN6Na2O9P
• Molecular Weight: 630.47 g/mol
• Exact Mass: 630.15
• IUPAC Name: disodium;[6-[[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 phosphate
• SMILES: [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Oc2ccc(Nc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3F)nc2N(COP(=O)([O-])[O-])C1=O.[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/i1D3,2D3
• InChIKey: HSYBQXDGYCYSGA-ADBWCSELSA-L
• XLogP: -4.16
• TPSA: 192.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.47
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;[6-[[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 phosphate?

The IUPAC name of disodium;[6-[[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 phosphate (CID 53373042) is disodium;[6-[[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 phosphate.

What is the SMILES notation for disodium;[6-[[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 phosphate?

The canonical SMILES for disodium;[6-[[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 phosphate is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Oc2ccc(Nc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3F)nc2N(COP(=O)([O-])[O-])C1=O.[Na+].[Na+].

What is the InChIKey of disodium;[6-[[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 phosphate?

The InChIKey is HSYBQXDGYCYSGA-ADBWCSELSA-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/i1D3,2D3;;.

What are the key properties of disodium;[6-[[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 phosphate?

disodium;[6-[[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 phosphate has a molecular weight of 630.47 g/mol, XLogP of -4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 14 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]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is sourced from PubChem (CID 53373042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).