2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one

C8H8F3N5O — CID 166517468

IUPAC2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one
SMILESNc1ncc2c(n1)[nH]c(=O)n2CCC(F)(F)F
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)1-2-16-4-3-13-6(12)14-5(4)15-7(16)17/h3H,1-2H2,(H3,12,13,14,15,17)
InChIKeyVGTDRJZIQTYDOY-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.65
Rot. Bonds2

About 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one

2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one (PubChem CID 166517468) has the molecular formula C8H8F3N5O and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one.

Molecular Properties

Compound Name2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one
PubChem CID166517468
Molecular FormulaC8H8F3N5O
Molecular Weight247.18 g/mol
Exact Mass247.07
IUPAC Name2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one
SMILESNc1ncc2c(n1)[nH]c(=O)n2CCC(F)(F)F
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)1-2-16-4-3-13-6(12)14-5(4)15-7(16)17/h3H,1-2H2,(H3,12,13,14,15,17)
InChIKeyVGTDRJZIQTYDOY-UHFFFAOYSA-N
XLogP0.65
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The IUPAC name of 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one (CID 166517468) is 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one.
What is the SMILES notation for 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The canonical SMILES for 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one is Nc1ncc2c(n1)[nH]c(=O)n2CCC(F)(F)F.
What is the InChIKey of 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
The InChIKey is VGTDRJZIQTYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O/c9-8(10,11)1-2-16-4-3-13-6(12)14-5(4)15-7(16)17/h3H,1-2H2,(H3,12,13,14,15,17).
What are the key properties of 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one?
2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one has a molecular weight of 247.18 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(3,3,3-trifluoropropyl)-9H-purin-8-one is sourced from PubChem (CID 166517468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).