6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one

C9H9F3N4O2 — CID 175808691

IUPAC6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one
SMILESCOc1ncnc2[nH]c(=O)n(CCC(F)(F)F)c12
InChIInChI=1S/C9H9F3N4O2/c1-18-7-5-6(13-4-14-7)15-8(17)16(5)3-2-9(10,11)12/h4H,2-3H2,1H3,(H,13,14,15,17)
InChIKeyJAZMNHNPGQBNII-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.08
Rot. Bonds3

About 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one

6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one (PubChem CID 175808691) has the molecular formula C9H9F3N4O2 and a molecular weight of 262.19 g/mol. Its IUPAC name is 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one.

Molecular Properties

Compound Name6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one
PubChem CID175808691
Molecular FormulaC9H9F3N4O2
Molecular Weight262.19 g/mol
Exact Mass262.07
IUPAC Name6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one
SMILESCOc1ncnc2[nH]c(=O)n(CCC(F)(F)F)c12
InChIInChI=1S/C9H9F3N4O2/c1-18-7-5-6(13-4-14-7)15-8(17)16(5)3-2-9(10,11)12/h4H,2-3H2,1H3,(H,13,14,15,17)
InChIKeyJAZMNHNPGQBNII-UHFFFAOYSA-N
XLogP1.08
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The IUPAC name of 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one (CID 175808691) is 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one.
What is the SMILES notation for 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The canonical SMILES for 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one is COc1ncnc2[nH]c(=O)n(CCC(F)(F)F)c12.
What is the InChIKey of 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The InChIKey is JAZMNHNPGQBNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O2/c1-18-7-5-6(13-4-14-7)15-8(17)16(5)3-2-9(10,11)12/h4H,2-3H2,1H3,(H,13,14,15,17).
What are the key properties of 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one has a molecular weight of 262.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(3,3,3-trifluoropropyl)-9H-purin-8-one is sourced from PubChem (CID 175808691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).