4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol

C16H17N5O2 — CID 91040734

IUPAC4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol
SMILESOc1ccc(Nc2nc3cncnc3n2C2CCCCO2)cc1
InChIInChI=1S/C16H17N5O2/c22-12-6-4-11(5-7-12)19-16-20-13-9-17-10-18-15(13)21(16)14-3-1-2-8-23-14/h4-7,9-10,14,22H,1-3,8H2,(H,19,20)
InChIKeyJHOWVXURHFFYHY-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.97
Rot. Bonds3

About 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol

4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol (PubChem CID 91040734) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol.

Molecular Properties

Compound Name4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol
PubChem CID91040734
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol
SMILESOc1ccc(Nc2nc3cncnc3n2C2CCCCO2)cc1
InChIInChI=1S/C16H17N5O2/c22-12-6-4-11(5-7-12)19-16-20-13-9-17-10-18-15(13)21(16)14-3-1-2-8-23-14/h4-7,9-10,14,22H,1-3,8H2,(H,19,20)
InChIKeyJHOWVXURHFFYHY-UHFFFAOYSA-N
XLogP2.97
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

8-methyl-9-(oxan-2-yl)purine
CID 133062486
9-[(3S)-oxolan-3-yl]-N-(2,4,6-trifluorophenyl)purin-8-amine
CID 141435799
methanamine;[6-[8-(2-phenylethylamino)purin-9-yl]oxan-3-yl]methanol
CID 142117944
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
3-(oxan-2-yl)-2-(thiolan-2-yl)imidazo[4,5-b]pyridine
CID 117162355
3-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
CID 141132128
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
CID 146574908
2-(2-methylpropyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine
CID 117165741
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
3-(oxan-2-yl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163961

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol?
The IUPAC name of 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol (CID 91040734) is 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol.
What is the SMILES notation for 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol?
The canonical SMILES for 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol is Oc1ccc(Nc2nc3cncnc3n2C2CCCCO2)cc1.
What is the InChIKey of 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol?
The InChIKey is JHOWVXURHFFYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-12-6-4-11(5-7-12)19-16-20-13-9-17-10-18-15(13)21(16)14-3-1-2-8-23-14/h4-7,9-10,14,22H,1-3,8H2,(H,19,20).
What are the key properties of 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol?
4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol has a molecular weight of 311.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(oxan-2-yl)purin-8-yl]amino]phenol is sourced from PubChem (CID 91040734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).