7-(oxan-4-yl)-9H-purin-8-one

C10H12N4O2 — CID 129139763

IUPAC7-(oxan-4-yl)-9H-purin-8-one
SMILESO=c1[nH]c2ncncc2n1C1CCOCC1
InChIInChI=1S/C10H12N4O2/c15-10-13-9-8(5-11-6-12-9)14(10)7-1-3-16-4-2-7/h5-7H,1-4H2,(H,11,12,13,15)
InChIKeyMFJULSVQVBIWJJ-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.47
Rot. Bonds1

About 7-(oxan-4-yl)-9H-purin-8-one

7-(oxan-4-yl)-9H-purin-8-one (PubChem CID 129139763) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 7-(oxan-4-yl)-9H-purin-8-one.

Molecular Properties

Compound Name7-(oxan-4-yl)-9H-purin-8-one
PubChem CID129139763
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name7-(oxan-4-yl)-9H-purin-8-one
SMILESO=c1[nH]c2ncncc2n1C1CCOCC1
InChIInChI=1S/C10H12N4O2/c15-10-13-9-8(5-11-6-12-9)14(10)7-1-3-16-4-2-7/h5-7H,1-4H2,(H,11,12,13,15)
InChIKeyMFJULSVQVBIWJJ-UHFFFAOYSA-N
XLogP0.47
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-9H-purin-8-one?
The IUPAC name of 7-(oxan-4-yl)-9H-purin-8-one (CID 129139763) is 7-(oxan-4-yl)-9H-purin-8-one.
What is the SMILES notation for 7-(oxan-4-yl)-9H-purin-8-one?
The canonical SMILES for 7-(oxan-4-yl)-9H-purin-8-one is O=c1[nH]c2ncncc2n1C1CCOCC1.
What is the InChIKey of 7-(oxan-4-yl)-9H-purin-8-one?
The InChIKey is MFJULSVQVBIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c15-10-13-9-8(5-11-6-12-9)14(10)7-1-3-16-4-2-7/h5-7H,1-4H2,(H,11,12,13,15).
What are the key properties of 7-(oxan-4-yl)-9H-purin-8-one?
7-(oxan-4-yl)-9H-purin-8-one has a molecular weight of 220.23 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-9H-purin-8-one is sourced from PubChem (CID 129139763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).