disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

C21H20FN6Na2O9P — CID 53372407

IUPACdisodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
SMILES[2H]c1cc(Nc2nc(Nc3cc(O)c(OC([2H])([2H])[2H])c(O)c3)ncc2F)nc2c1OC(C)(C)C(=O)N2COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H22FN6O9P.2Na/c1-21(2)19(31)28(9-36-38(32,33)34)18-14(37-21)4-5-15(26-18)25-17-11(22)8-23-20(27-17)24-10-6-12(29)16(35-3)13(30)7-10;;/h4-8,29-30H,9H2,1-3H3,(H2,32,33,34)(H2,23,24,25,26,27);;/q;2*+1/p-2/i3D3,4D;;
InChIKeyOXVNCOZLIIGWCT-QGZWDIRTSA-L
MW600.40 g/mol
LogP-4.77
Rot. Bonds9

About disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (PubChem CID 53372407) has the molecular formula C21H20FN6Na2O9P and a molecular weight of 600.40 g/mol. Its IUPAC name is disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
PubChem CID53372407
Molecular FormulaC21H20FN6Na2O9P
Molecular Weight600.40 g/mol
Exact Mass600.11
IUPAC Namedisodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
SMILES[2H]c1cc(Nc2nc(Nc3cc(O)c(OC([2H])([2H])[2H])c(O)c3)ncc2F)nc2c1OC(C)(C)C(=O)N2COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H22FN6O9P.2Na/c1-21(2)19(31)28(9-36-38(32,33)34)18-14(37-21)4-5-15(26-18)25-17-11(22)8-23-20(27-17)24-10-6-12(29)16(35-3)13(30)7-10;;/h4-8,29-30H,9H2,1-3H3,(H2,32,33,34)(H2,23,24,25,26,27);;/q;2*+1/p-2/i3D3,4D;;
InChIKeyOXVNCOZLIIGWCT-QGZWDIRTSA-L
XLogP-4.77
TPSA214.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.40
LogP ≤ 5-4.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[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;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The IUPAC name of disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (CID 53372407) is disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-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;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The canonical SMILES for disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is [2H]c1cc(Nc2nc(Nc3cc(O)c(OC([2H])([2H])[2H])c(O)c3)ncc2F)nc2c1OC(C)(C)C(=O)N2COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The InChIKey is OXVNCOZLIIGWCT-QGZWDIRTSA-L. The full InChI is InChI=1S/C21H22FN6O9P.2Na/c1-21(2)19(31)28(9-36-38(32,33)34)18-14(37-21)4-5-15(26-18)25-17-11(22)8-23-20(27-17)24-10-6-12(29)16(35-3)13(30)7-10;;/h4-8,29-30H,9H2,1-3H3,(H2,32,33,34)(H2,23,24,25,26,27);;/q;2*+1/p-2/i3D3,4D;;.
What are the key properties of disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate has a molecular weight of 600.40 g/mol, XLogP of -4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[8-deuterio-6-[[2-[3,5-dihydroxy-4-(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is sourced from PubChem (CID 53372407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).