3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione

C17H17F3N4O5 — CID 90402723

IUPAC3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C17H17F3N4O5/c1-2-23-13-12(14(26)24(16(23)27)7-4-8-25)21-15(22-13)28-10-5-3-6-11(9-10)29-17(18,19)20/h3,5-6,9,25H,2,4,7-8H2,1H3,(H,21,22)
InChIKeyJLEGTJVMUDNSPM-UHFFFAOYSA-N
MW414.34 g/mol
LogP1.98
Rot. Bonds7

About 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione

3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (PubChem CID 90402723) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
PubChem CID90402723
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C17H17F3N4O5/c1-2-23-13-12(14(26)24(16(23)27)7-4-8-25)21-15(22-13)28-10-5-3-6-11(9-10)29-17(18,19)20/h3,5-6,9,25H,2,4,7-8H2,1H3,(H,21,22)
InChIKeyJLEGTJVMUDNSPM-UHFFFAOYSA-N
XLogP1.98
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (CID 90402723) is 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The InChIKey is JLEGTJVMUDNSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c1-2-23-13-12(14(26)24(16(23)27)7-4-8-25)21-15(22-13)28-10-5-3-6-11(9-10)29-17(18,19)20/h3,5-6,9,25H,2,4,7-8H2,1H3,(H,21,22).
What are the key properties of 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione has a molecular weight of 414.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is sourced from PubChem (CID 90402723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).