6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one

C8H7F3N4O2 — CID 175808559

IUPAC6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
SMILESCOc1ncnc2[nH]c(=O)n(CC(F)(F)F)c12
InChIInChI=1S/C8H7F3N4O2/c1-17-6-4-5(12-3-13-6)14-7(16)15(4)2-8(9,10)11/h3H,2H2,1H3,(H,12,13,14,16)
InChIKeyUJGAKIWXAYCGKF-UHFFFAOYSA-N
MW248.16 g/mol
LogP0.69
Rot. Bonds2

About 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one

6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one (PubChem CID 175808559) has the molecular formula C8H7F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one.

Molecular Properties

Compound Name6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
PubChem CID175808559
Molecular FormulaC8H7F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Name6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one
SMILESCOc1ncnc2[nH]c(=O)n(CC(F)(F)F)c12
InChIInChI=1S/C8H7F3N4O2/c1-17-6-4-5(12-3-13-6)14-7(16)15(4)2-8(9,10)11/h3H,2H2,1H3,(H,12,13,14,16)
InChIKeyUJGAKIWXAYCGKF-UHFFFAOYSA-N
XLogP0.69
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
The IUPAC name of 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one (CID 175808559) is 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one.
What is the SMILES notation for 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
The canonical SMILES for 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one is COc1ncnc2[nH]c(=O)n(CC(F)(F)F)c12.
What is the InChIKey of 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
The InChIKey is UJGAKIWXAYCGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2/c1-17-6-4-5(12-3-13-6)14-7(16)15(4)2-8(9,10)11/h3H,2H2,1H3,(H,12,13,14,16).
What are the key properties of 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one?
6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one has a molecular weight of 248.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(2,2,2-trifluoroethyl)-9H-purin-8-one is sourced from PubChem (CID 175808559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).