disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

C25H26FN4Na2O9P — CID 159801718

IUPACdisodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
SMILES[2H]C([2H])([2H])C1(C)Oc2ccc(Cc3nc(Cc4cc(OC)c(OC)c(OC)c4)ncc3F)nc2N(COP(=O)([O-])[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C25H28FN4O9P.2Na/c1-25(2)24(31)30(13-38-40(32,33)34)23-18(39-25)7-6-15(28-23)11-17-16(26)12-27-21(29-17)10-14-8-19(35-3)22(37-5)20(9-14)36-4;;/h6-9,12H,10-11,13H2,1-5H3,(H2,32,33,34);;/q;2*+1/p-2/i1D3;;
InChIKeyBUFBPLOSUQVRGT-GXXYEPOPSA-L
MW625.47 g/mol
LogP-4.47
Rot. Bonds11

About disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (PubChem CID 159801718) has the molecular formula C25H26FN4Na2O9P and a molecular weight of 625.47 g/mol. Its IUPAC name is disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
PubChem CID159801718
Molecular FormulaC25H26FN4Na2O9P
Molecular Weight625.47 g/mol
Exact Mass625.14
IUPAC Namedisodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
SMILES[2H]C([2H])([2H])C1(C)Oc2ccc(Cc3nc(Cc4cc(OC)c(OC)c(OC)c4)ncc3F)nc2N(COP(=O)([O-])[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C25H28FN4O9P.2Na/c1-25(2)24(31)30(13-38-40(32,33)34)23-18(39-25)7-6-15(28-23)11-17-16(26)12-27-21(29-17)10-14-8-19(35-3)22(37-5)20(9-14)36-4;;/h6-9,12H,10-11,13H2,1-5H3,(H2,32,33,34);;/q;2*+1/p-2/i1D3;;
InChIKeyBUFBPLOSUQVRGT-GXXYEPOPSA-L
XLogP-4.47
TPSA168.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.47
LogP ≤ 5-4.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The IUPAC name of disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (CID 159801718) is disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(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-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The canonical SMILES for disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is [2H]C([2H])([2H])C1(C)Oc2ccc(Cc3nc(Cc4cc(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-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The InChIKey is BUFBPLOSUQVRGT-GXXYEPOPSA-L. The full InChI is InChI=1S/C25H28FN4O9P.2Na/c1-25(2)24(31)30(13-38-40(32,33)34)23-18(39-25)7-6-15(28-23)11-17-16(26)12-27-21(29-17)10-14-8-19(35-3)22(37-5)20(9-14)36-4;;/h6-9,12H,10-11,13H2,1-5H3,(H2,32,33,34);;/q;2*+1/p-2/i1D3;;.
What are the key properties of disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate has a molecular weight of 625.47 g/mol, XLogP of -4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]methyl]-2-methyl-3-oxo-2-(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is sourced from PubChem (CID 159801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).