8-fluoro-1-propan-2-yl-7H-purin-2-one

C8H9FN4O — CID 122543803

IUPAC8-fluoro-1-propan-2-yl-7H-purin-2-one
SMILESCC(C)n1cc2[nH]c(F)nc2nc1=O
InChIInChI=1S/C8H9FN4O/c1-4(2)13-3-5-6(12-8(13)14)11-7(9)10-5/h3-4H,1-2H3,(H,10,11,12,14)
InChIKeyMWZBAGLTRGUIDX-UHFFFAOYSA-N
MW196.18 g/mol
LogP0.84
Rot. Bonds1

About 8-fluoro-1-propan-2-yl-7H-purin-2-one

8-fluoro-1-propan-2-yl-7H-purin-2-one (PubChem CID 122543803) has the molecular formula C8H9FN4O and a molecular weight of 196.18 g/mol. Its IUPAC name is 8-fluoro-1-propan-2-yl-7H-purin-2-one.

Molecular Properties

Compound Name8-fluoro-1-propan-2-yl-7H-purin-2-one
PubChem CID122543803
Molecular FormulaC8H9FN4O
Molecular Weight196.18 g/mol
Exact Mass196.08
IUPAC Name8-fluoro-1-propan-2-yl-7H-purin-2-one
SMILESCC(C)n1cc2[nH]c(F)nc2nc1=O
InChIInChI=1S/C8H9FN4O/c1-4(2)13-3-5-6(12-8(13)14)11-7(9)10-5/h3-4H,1-2H3,(H,10,11,12,14)
InChIKeyMWZBAGLTRGUIDX-UHFFFAOYSA-N
XLogP0.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-propan-2-yl-7H-purin-2-one?
The IUPAC name of 8-fluoro-1-propan-2-yl-7H-purin-2-one (CID 122543803) is 8-fluoro-1-propan-2-yl-7H-purin-2-one.
What is the SMILES notation for 8-fluoro-1-propan-2-yl-7H-purin-2-one?
The canonical SMILES for 8-fluoro-1-propan-2-yl-7H-purin-2-one is CC(C)n1cc2[nH]c(F)nc2nc1=O.
What is the InChIKey of 8-fluoro-1-propan-2-yl-7H-purin-2-one?
The InChIKey is MWZBAGLTRGUIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4O/c1-4(2)13-3-5-6(12-8(13)14)11-7(9)10-5/h3-4H,1-2H3,(H,10,11,12,14).
What are the key properties of 8-fluoro-1-propan-2-yl-7H-purin-2-one?
8-fluoro-1-propan-2-yl-7H-purin-2-one has a molecular weight of 196.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-propan-2-yl-7H-purin-2-one is sourced from PubChem (CID 122543803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).