3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one

C8H6F3N5O — CID 114608424

IUPAC3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one
SMILESNc1ncnc2nc(CC(=O)C(F)(F)F)[nH]c12
InChIInChI=1S/C8H6F3N5O/c9-8(10,11)3(17)1-4-15-5-6(12)13-2-14-7(5)16-4/h2H,1H2,(H3,12,13,14,15,16)
InChIKeyDBGUJPLNOCEHLV-UHFFFAOYSA-N
MW245.16 g/mol
LogP0.61
Rot. Bonds2

About 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one

3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one (PubChem CID 114608424) has the molecular formula C8H6F3N5O and a molecular weight of 245.16 g/mol. Its IUPAC name is 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one
PubChem CID114608424
Molecular FormulaC8H6F3N5O
Molecular Weight245.16 g/mol
Exact Mass245.05
IUPAC Name3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one
SMILESNc1ncnc2nc(CC(=O)C(F)(F)F)[nH]c12
InChIInChI=1S/C8H6F3N5O/c9-8(10,11)3(17)1-4-15-5-6(12)13-2-14-7(5)16-4/h2H,1H2,(H3,12,13,14,15,16)
InChIKeyDBGUJPLNOCEHLV-UHFFFAOYSA-N
XLogP0.61
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one (CID 114608424) is 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one is Nc1ncnc2nc(CC(=O)C(F)(F)F)[nH]c12.
What is the InChIKey of 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one?
The InChIKey is DBGUJPLNOCEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5O/c9-8(10,11)3(17)1-4-15-5-6(12)13-2-14-7(5)16-4/h2H,1H2,(H3,12,13,14,15,16).
What are the key properties of 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one?
3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one has a molecular weight of 245.16 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-7H-purin-8-yl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 114608424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).