1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione

C12H10N4O4 — CID 66744572

IUPAC1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c2[nH]c(=O)n(Cc3ccccc3O)c(=O)c2[nH]1
InChIInChI=1S/C12H10N4O4/c17-7-4-2-1-3-6(7)5-16-10(18)8-9(15-12(16)20)14-11(19)13-8/h1-4,17H,5H2,(H,15,20)(H2,13,14,19)
InChIKeyUBJUEIQHMBAFLJ-UHFFFAOYSA-N
MW274.24 g/mol
LogP-0.54
Rot. Bonds2

About 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione

1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 66744572) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID66744572
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c2[nH]c(=O)n(Cc3ccccc3O)c(=O)c2[nH]1
InChIInChI=1S/C12H10N4O4/c17-7-4-2-1-3-6(7)5-16-10(18)8-9(15-12(16)20)14-11(19)13-8/h1-4,17H,5H2,(H,15,20)(H2,13,14,19)
InChIKeyUBJUEIQHMBAFLJ-UHFFFAOYSA-N
XLogP-0.54
TPSA123.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione (CID 66744572) is 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione is O=c1[nH]c2[nH]c(=O)n(Cc3ccccc3O)c(=O)c2[nH]1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is UBJUEIQHMBAFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c17-7-4-2-1-3-6(7)5-16-10(18)8-9(15-12(16)20)14-11(19)13-8/h1-4,17H,5H2,(H,15,20)(H2,13,14,19).
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione?
1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 274.24 g/mol, XLogP of -0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 66744572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).