1-purin-9-ylpropan-2-one

C8H8N4O — CID 54470109

IUPAC1-purin-9-ylpropan-2-one
SMILESCC(=O)Cn1cnc2cncnc21
InChIInChI=1S/C8H8N4O/c1-6(13)3-12-5-11-7-2-9-4-10-8(7)12/h2,4-5H,3H2,1H3
InChIKeyXHSVJKZLUMPOJY-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.42
Rot. Bonds2

About 1-purin-9-ylpropan-2-one

1-purin-9-ylpropan-2-one (PubChem CID 54470109) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-purin-9-ylpropan-2-one.

Molecular Properties

Compound Name1-purin-9-ylpropan-2-one
PubChem CID54470109
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-purin-9-ylpropan-2-one
SMILESCC(=O)Cn1cnc2cncnc21
InChIInChI=1S/C8H8N4O/c1-6(13)3-12-5-11-7-2-9-4-10-8(7)12/h2,4-5H,3H2,1H3
InChIKeyXHSVJKZLUMPOJY-UHFFFAOYSA-N
XLogP0.42
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-purin-9-ylpropan-2-one?
The IUPAC name of 1-purin-9-ylpropan-2-one (CID 54470109) is 1-purin-9-ylpropan-2-one.
What is the SMILES notation for 1-purin-9-ylpropan-2-one?
The canonical SMILES for 1-purin-9-ylpropan-2-one is CC(=O)Cn1cnc2cncnc21.
What is the InChIKey of 1-purin-9-ylpropan-2-one?
The InChIKey is XHSVJKZLUMPOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-6(13)3-12-5-11-7-2-9-4-10-8(7)12/h2,4-5H,3H2,1H3.
What are the key properties of 1-purin-9-ylpropan-2-one?
1-purin-9-ylpropan-2-one has a molecular weight of 176.18 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-purin-9-ylpropan-2-one is sourced from PubChem (CID 54470109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).