[6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

C25H26FN4O9P-2 — CID 58402857

IUPAC[6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
SMILES[2H]c1nc(Cc2c([2H])c(OC)c(OC)c(OC)c2[2H])nc(Cc2ccc3c(n2)N(COP(=O)([O-])[O-])C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O3)c1F
InChIInChI=1S/C25H28FN4O9P/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)/p-2/i1D3,2D3,8D,9D,12D
InChIKeyNJWLBKQNQIQHFJ-AUTSCQRNSA-L
MW585.53 g/mol
LogP1.52
Rot. Bonds12

About [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate

[6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (PubChem CID 58402857) has the molecular formula C25H26FN4O9P-2 and a molecular weight of 585.53 g/mol. Its IUPAC name is [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate.

Molecular Properties

Compound Name[6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
PubChem CID58402857
Molecular FormulaC25H26FN4O9P-2
Molecular Weight585.53 g/mol
Exact Mass585.20
IUPAC Name[6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
SMILES[2H]c1nc(Cc2c([2H])c(OC)c(OC)c(OC)c2[2H])nc(Cc2ccc3c(n2)N(COP(=O)([O-])[O-])C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O3)c1F
InChIInChI=1S/C25H28FN4O9P/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)/p-2/i1D3,2D3,8D,9D,12D
InChIKeyNJWLBKQNQIQHFJ-AUTSCQRNSA-L
XLogP1.52
TPSA168.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-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 [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The IUPAC name of [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate (CID 58402857) is [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate.
What is the SMILES notation for [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The canonical SMILES for [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is [2H]c1nc(Cc2c([2H])c(OC)c(OC)c(OC)c2[2H])nc(Cc2ccc3c(n2)N(COP(=O)([O-])[O-])C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O3)c1F.
What is the InChIKey of [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
The InChIKey is NJWLBKQNQIQHFJ-AUTSCQRNSA-L. The full InChI is InChI=1S/C25H28FN4O9P/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)/p-2/i1D3,2D3,8D,9D,12D.
What are the key properties of [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate?
[6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate has a molecular weight of 585.53 g/mol, XLogP of 1.52, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-deuterio-2-[(2,6-dideuterio-3,4,5-trimethoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate is sourced from PubChem (CID 58402857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).