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

C17H17F3N4O5 — CID 90403060

IUPAC1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(Oc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C17H17F3N4O5/c1-22-12-13(23(2)16(27)24(14(12)26)7-4-8-25)21-15(22)28-10-5-3-6-11(9-10)29-17(18,19)20/h3,5-6,9,25H,4,7-8H2,1-2H3
InChIKeyAPHCEOLQJXCZFQ-UHFFFAOYSA-N
MW414.34 g/mol
LogP1.51
Rot. Bonds6

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

1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90403060) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90403060
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(Oc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C17H17F3N4O5/c1-22-12-13(23(2)16(27)24(14(12)26)7-4-8-25)21-15(22)28-10-5-3-6-11(9-10)29-17(18,19)20/h3,5-6,9,25H,4,7-8H2,1-2H3
InChIKeyAPHCEOLQJXCZFQ-UHFFFAOYSA-N
XLogP1.51
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90403060) is 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(Oc2cccc(OC(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is APHCEOLQJXCZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c1-22-12-13(23(2)16(27)24(14(12)26)7-4-8-25)21-15(22)28-10-5-3-6-11(9-10)29-17(18,19)20/h3,5-6,9,25H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 414.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3,7-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).