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

C20H23F3N4O6 — CID 90402767

IUPAC7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCCn1c(OCCOc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C20H23F3N4O6/c1-3-26-15-16(25(2)19(30)27(17(15)29)8-5-9-28)24-18(26)32-11-10-31-13-6-4-7-14(12-13)33-20(21,22)23/h4,6-7,12,28H,3,5,8-11H2,1-2H3
InChIKeySQODOUHZYSARGN-UHFFFAOYSA-N
MW472.42 g/mol
LogP1.66
Rot. Bonds10

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

7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 90402767) has the molecular formula C20H23F3N4O6 and a molecular weight of 472.42 g/mol. Its IUPAC name is 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
PubChem CID90402767
Molecular FormulaC20H23F3N4O6
Molecular Weight472.42 g/mol
Exact Mass472.16
IUPAC Name7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
SMILESCCn1c(OCCOc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C20H23F3N4O6/c1-3-26-15-16(25(2)19(30)27(17(15)29)8-5-9-28)24-18(26)32-11-10-31-13-6-4-7-14(12-13)33-20(21,22)23/h4,6-7,12,28H,3,5,8-11H2,1-2H3
InChIKeySQODOUHZYSARGN-UHFFFAOYSA-N
XLogP1.66
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.66
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 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The IUPAC name of 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 90402767) is 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The canonical SMILES for 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is CCn1c(OCCOc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
The InChIKey is SQODOUHZYSARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O6/c1-3-26-15-16(25(2)19(30)27(17(15)29)8-5-9-28)24-18(26)32-11-10-31-13-6-4-7-14(12-13)33-20(21,22)23/h4,6-7,12,28H,3,5,8-11H2,1-2H3.
What are the key properties of 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?
7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 472.42 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 90402767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).