disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate

C23H24FN6Na2O9P — CID 53371997

IUPACdisodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate
SMILES[2H]c1c(Nc2ncc(F)c(Nc3ccc4c(n3)N(C([2H])([2H])OP(=O)([O-])[O-])C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O4)n2)c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H].[Na+].[Na+]
InChIInChI=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/i1D3,2D3,3D3,4D3,5D3,8D,9D,11D2;;
InChIKeyHSYBQXDGYCYSGA-CWIZGHSXSA-L
MW643.55 g/mol
LogP-4.16
Rot. Bonds15

About disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate

disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate (PubChem CID 53371997) has the molecular formula C23H24FN6Na2O9P and a molecular weight of 643.55 g/mol. Its IUPAC name is disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate.

Molecular Properties

Compound Namedisodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate
PubChem CID53371997
Molecular FormulaC23H24FN6Na2O9P
Molecular Weight643.55 g/mol
Exact Mass643.23
IUPAC Namedisodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate
SMILES[2H]c1c(Nc2ncc(F)c(Nc3ccc4c(n3)N(C([2H])([2H])OP(=O)([O-])[O-])C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O4)n2)c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H].[Na+].[Na+]
InChIInChI=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/i1D3,2D3,3D3,4D3,5D3,8D,9D,11D2;;
InChIKeyHSYBQXDGYCYSGA-CWIZGHSXSA-L
XLogP-4.16
TPSA192.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.55
LogP ≤ 5-4.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-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;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate (CID 53371997) is disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-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;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-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;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate is [2H]c1c(Nc2ncc(F)c(Nc3ccc4c(n3)N(C([2H])([2H])OP(=O)([O-])[O-])C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O4)n2)c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H].[Na+].[Na+].
What is the InChIKey of disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate?
The InChIKey is HSYBQXDGYCYSGA-CWIZGHSXSA-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/i1D3,2D3,3D3,4D3,5D3,8D,9D,11D2;;.
What are the key properties of disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate?
disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-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 643.55 g/mol, XLogP of -4.16, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-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 53371997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).