9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one

C13H12N4O2 — CID 135987617

IUPAC9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one
SMILESCC(c1cccc(O)c1)n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C13H12N4O2/c1-8(9-3-2-4-10(18)5-9)17-7-16-11-12(17)14-6-15-13(11)19/h2-8,18H,1H3,(H,14,15,19)
InChIKeyLKHPWOYUXMKYKR-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.43
Rot. Bonds2

About 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one

9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one (PubChem CID 135987617) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one
PubChem CID135987617
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one
SMILESCC(c1cccc(O)c1)n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C13H12N4O2/c1-8(9-3-2-4-10(18)5-9)17-7-16-11-12(17)14-6-15-13(11)19/h2-8,18H,1H3,(H,14,15,19)
InChIKeyLKHPWOYUXMKYKR-UHFFFAOYSA-N
XLogP1.43
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
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9-[amino(methylamino)methyl]-1H-purin-6-one
CID 146555872
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
5-[1-(3-hydroxyphenyl)ethylamino]-2,3-dihydrophthalazine-1,4-dione
CID 43824689
9-(4-methoxyphenyl)-1H-purin-6-one
CID 135491131
9-(5-methylfuran-2-yl)-1H-purin-6-one
CID 137208137
9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 136797911
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
5-(3-hydroxyphenyl)-3-[(1R)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 126475662
6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one
CID 164572492
9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
CID 135949044

Frequently Asked Questions

What is the IUPAC name of 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one?
The IUPAC name of 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one (CID 135987617) is 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one.
What is the SMILES notation for 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one?
The canonical SMILES for 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one is CC(c1cccc(O)c1)n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one?
The InChIKey is LKHPWOYUXMKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8(9-3-2-4-10(18)5-9)17-7-16-11-12(17)14-6-15-13(11)19/h2-8,18H,1H3,(H,14,15,19).
What are the key properties of 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one?
9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one has a molecular weight of 256.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3-hydroxyphenyl)ethyl]-1H-purin-6-one is sourced from PubChem (CID 135987617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).