6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one

C15H15N5O4 — CID 146575126

IUPAC6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one
SMILESO=c1nc2c(ncn2C2CCCO2)c(Nc2ccc(O)cc2O)[nH]1
InChIInChI=1S/C15H15N5O4/c21-8-3-4-9(10(22)6-8)17-13-12-14(19-15(23)18-13)20(7-16-12)11-2-1-5-24-11/h3-4,6-7,11,21-22H,1-2,5H2,(H2,17,18,19,23)
InChIKeyBZXNNQLMEUORKN-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.58
Rot. Bonds3

About 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one

6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one (PubChem CID 146575126) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one.

Molecular Properties

Compound Name6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one
PubChem CID146575126
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one
SMILESO=c1nc2c(ncn2C2CCCO2)c(Nc2ccc(O)cc2O)[nH]1
InChIInChI=1S/C15H15N5O4/c21-8-3-4-9(10(22)6-8)17-13-12-14(19-15(23)18-13)20(7-16-12)11-2-1-5-24-11/h3-4,6-7,11,21-22H,1-2,5H2,(H2,17,18,19,23)
InChIKeyBZXNNQLMEUORKN-UHFFFAOYSA-N
XLogP1.58
TPSA125.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575202
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
CID 162440938
2-[[2-bromo-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,4-diol
CID 146574908
6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575058
6-(2-ethoxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575193
6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146574614
6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574838
3-[[2-chloro-9-(oxolan-2-yl)purin-6-yl]amino]phenol
CID 146574627
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-[[2-fluoro-9-(oxolan-2-yl)purin-6-yl]amino]-4-methoxyphenol
CID 146575052
6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574911

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one?
The IUPAC name of 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one (CID 146575126) is 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one.
What is the SMILES notation for 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one?
The canonical SMILES for 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one is O=c1nc2c(ncn2C2CCCO2)c(Nc2ccc(O)cc2O)[nH]1.
What is the InChIKey of 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one?
The InChIKey is BZXNNQLMEUORKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c21-8-3-4-9(10(22)6-8)17-13-12-14(19-15(23)18-13)20(7-16-12)11-2-1-5-24-11/h3-4,6-7,11,21-22H,1-2,5H2,(H2,17,18,19,23).
What are the key properties of 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one?
6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one has a molecular weight of 329.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one is sourced from PubChem (CID 146575126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).