1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

C18H19F3N4O6 — CID 90402637

IUPAC1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(OCCOc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCO)c(=O)n2C
InChIInChI=1S/C18H19F3N4O6/c1-23-13-14(24(2)17(28)25(6-7-26)15(13)27)22-16(23)30-9-8-29-11-4-3-5-12(10-11)31-18(19,20)21/h3-5,10,26H,6-9H2,1-2H3
InChIKeyLBWUKJPUDZCKQR-UHFFFAOYSA-N
MW444.37 g/mol
LogP0.78
Rot. Bonds8

About 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90402637) has the molecular formula C18H19F3N4O6 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID90402637
Molecular FormulaC18H19F3N4O6
Molecular Weight444.37 g/mol
Exact Mass444.13
IUPAC Name1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCn1c(OCCOc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCO)c(=O)n2C
InChIInChI=1S/C18H19F3N4O6/c1-23-13-14(24(2)17(28)25(6-7-26)15(13)27)22-16(23)30-9-8-29-11-4-3-5-12(10-11)31-18(19,20)21/h3-5,10,26H,6-9H2,1-2H3
InChIKeyLBWUKJPUDZCKQR-UHFFFAOYSA-N
XLogP0.78
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90402637) is 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cn1c(OCCOc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCO)c(=O)n2C.
What is the InChIKey of 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is LBWUKJPUDZCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O6/c1-23-13-14(24(2)17(28)25(6-7-26)15(13)27)22-16(23)30-9-8-29-11-4-3-5-12(10-11)31-18(19,20)21/h3-5,10,26H,6-9H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 444.37 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90402637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).