8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

C13H12N4O3 — CID 848601

IUPAC8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cccc(O)c3)nc2n(C)c1=O
InChIInChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-4-3-5-8(18)6-7/h3-6,18H,1-2H3,(H,14,15)
InChIKeyUZPPSCQEEUUJSB-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.33
Rot. Bonds1

About 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 848601) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID848601
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cccc(O)c3)nc2n(C)c1=O
InChIInChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-4-3-5-8(18)6-7/h3-6,18H,1-2H3,(H,14,15)
InChIKeyUZPPSCQEEUUJSB-UHFFFAOYSA-N
XLogP0.33
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 848601) is 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cccc(O)c3)nc2n(C)c1=O.
What is the InChIKey of 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is UZPPSCQEEUUJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-4-3-5-8(18)6-7/h3-6,18H,1-2H3,(H,14,15).
What are the key properties of 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 272.26 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 848601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).