1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione

C11H10N4O3S — CID 122189506

IUPAC1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c2ncn(CCc3cccs3)c2c(=O)n1O
InChIInChI=1S/C11H10N4O3S/c16-10-8-9(13-11(17)15(10)18)12-6-14(8)4-3-7-2-1-5-19-7/h1-2,5-6,18H,3-4H2,(H,13,17)
InChIKeyIUUFKCMEKHRZTO-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.43
Rot. Bonds3

About 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione

1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione (PubChem CID 122189506) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione
PubChem CID122189506
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c2ncn(CCc3cccs3)c2c(=O)n1O
InChIInChI=1S/C11H10N4O3S/c16-10-8-9(13-11(17)15(10)18)12-6-14(8)4-3-7-2-1-5-19-7/h1-2,5-6,18H,3-4H2,(H,13,17)
InChIKeyIUUFKCMEKHRZTO-UHFFFAOYSA-N
XLogP0.43
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione?
The IUPAC name of 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione (CID 122189506) is 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione.
What is the SMILES notation for 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione?
The canonical SMILES for 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione is O=c1[nH]c2ncn(CCc3cccs3)c2c(=O)n1O.
What is the InChIKey of 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione?
The InChIKey is IUUFKCMEKHRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-10-8-9(13-11(17)15(10)18)12-6-14(8)4-3-7-2-1-5-19-7/h1-2,5-6,18H,3-4H2,(H,13,17).
What are the key properties of 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione?
1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione has a molecular weight of 278.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-(2-thiophen-2-ylethyl)-3H-purine-2,6-dione is sourced from PubChem (CID 122189506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).