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

C17H17F3N4O6 — CID 90402976

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C17H17F3N4O6/c1-23-13-12(14(26)24(16(23)27)5-7-28-8-6-25)21-15(22-13)29-10-3-2-4-11(9-10)30-17(18,19)20/h2-4,9,25H,5-8H2,1H3,(H,21,22)
InChIKeyUABLWSBEEPVEQM-UHFFFAOYSA-N
MW430.34 g/mol
LogP1.12
Rot. Bonds8

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

1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (PubChem CID 90402976) has the molecular formula C17H17F3N4O6 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
PubChem CID90402976
Molecular FormulaC17H17F3N4O6
Molecular Weight430.34 g/mol
Exact Mass430.11
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCOCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C17H17F3N4O6/c1-23-13-12(14(26)24(16(23)27)5-7-28-8-6-25)21-15(22-13)29-10-3-2-4-11(9-10)30-17(18,19)20/h2-4,9,25H,5-8H2,1H3,(H,21,22)
InChIKeyUABLWSBEEPVEQM-UHFFFAOYSA-N
XLogP1.12
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (CID 90402976) is 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is Cn1c(=O)n(CCOCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The InChIKey is UABLWSBEEPVEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O6/c1-23-13-12(14(26)24(16(23)27)5-7-28-8-6-25)21-15(22-13)29-10-3-2-4-11(9-10)30-17(18,19)20/h2-4,9,25H,5-8H2,1H3,(H,21,22).
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione has a molecular weight of 430.34 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is sourced from PubChem (CID 90402976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).