6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione

C15H15N5O2S — CID 146575202

IUPAC6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
SMILESOc1ccccc1Nc1[nH]c(=S)nc2c1ncn2C1CCCO1
InChIInChI=1S/C15H15N5O2S/c21-10-5-2-1-4-9(10)17-13-12-14(19-15(23)18-13)20(8-16-12)11-6-3-7-22-11/h1-2,4-5,8,11,21H,3,6-7H2,(H2,17,18,19,23)
InChIKeyJJHYSQWBQMQLHK-UHFFFAOYSA-N
MW329.39 g/mol
LogP3.25
Rot. Bonds3

About 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione

6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione (PubChem CID 146575202) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione.

Molecular Properties

Compound Name6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
PubChem CID146575202
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
SMILESOc1ccccc1Nc1[nH]c(=S)nc2c1ncn2C1CCCO1
InChIInChI=1S/C15H15N5O2S/c21-10-5-2-1-4-9(10)17-13-12-14(19-15(23)18-13)20(8-16-12)11-6-3-7-22-11/h1-2,4-5,8,11,21H,3,6-7H2,(H2,17,18,19,23)
InChIKeyJJHYSQWBQMQLHK-UHFFFAOYSA-N
XLogP3.25
TPSA87.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethoxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575193
6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574838
6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575058
6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146574614
6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574911
6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one
CID 146575126
6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146575194
6-N-(2-chlorophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574966
6-N-(2-bromophenyl)-9-(oxolan-2-yl)purine-2,6-diamine
CID 146574948
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The IUPAC name of 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione (CID 146575202) is 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione.
What is the SMILES notation for 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The canonical SMILES for 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione is Oc1ccccc1Nc1[nH]c(=S)nc2c1ncn2C1CCCO1.
What is the InChIKey of 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The InChIKey is JJHYSQWBQMQLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c21-10-5-2-1-4-9(10)17-13-12-14(19-15(23)18-13)20(8-16-12)11-6-3-7-22-11/h1-2,4-5,8,11,21H,3,6-7H2,(H2,17,18,19,23).
What are the key properties of 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione has a molecular weight of 329.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione is sourced from PubChem (CID 146575202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).