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

C16H15F3N4O5 — CID 90402728

IUPAC1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C16H15F3N4O5/c1-22-12-11(13(25)23(15(22)26)6-3-7-24)20-14(21-12)27-9-4-2-5-10(8-9)28-16(17,18)19/h2,4-5,8,24H,3,6-7H2,1H3,(H,20,21)
InChIKeyKMUSTGDHVRFWIJ-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.50
Rot. Bonds6

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

1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (PubChem CID 90402728) has the molecular formula C16H15F3N4O5 and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
PubChem CID90402728
Molecular FormulaC16H15F3N4O5
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C16H15F3N4O5/c1-22-12-11(13(25)23(15(22)26)6-3-7-24)20-14(21-12)27-9-4-2-5-10(8-9)28-16(17,18)19/h2,4-5,8,24H,3,6-7H2,1H3,(H,20,21)
InChIKeyKMUSTGDHVRFWIJ-UHFFFAOYSA-N
XLogP1.50
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (CID 90402728) is 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The InChIKey is KMUSTGDHVRFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5/c1-22-12-11(13(25)23(15(22)26)6-3-7-24)20-14(21-12)27-9-4-2-5-10(8-9)28-16(17,18)19/h2,4-5,8,24H,3,6-7H2,1H3,(H,20,21).
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione has a molecular weight of 400.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is sourced from PubChem (CID 90402728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).