8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione

C18H14N4O4 — CID 135847569

IUPAC8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3ccc(O)c(O)c3)nc2n(-c2ccccc2)c1=O
InChIInChI=1S/C18H14N4O4/c1-21-17(25)14-16(22(18(21)26)11-5-3-2-4-6-11)20-15(19-14)10-7-8-12(23)13(24)9-10/h2-9,23-24H,1H3,(H,19,20)
InChIKeyNNFBJFTVHXBVLJ-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.49
Rot. Bonds2

About 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione

8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione (PubChem CID 135847569) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione
PubChem CID135847569
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3ccc(O)c(O)c3)nc2n(-c2ccccc2)c1=O
InChIInChI=1S/C18H14N4O4/c1-21-17(25)14-16(22(18(21)26)11-5-3-2-4-6-11)20-15(19-14)10-7-8-12(23)13(24)9-10/h2-9,23-24H,1H3,(H,19,20)
InChIKeyNNFBJFTVHXBVLJ-UHFFFAOYSA-N
XLogP1.49
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione
CID 135847576
8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione
CID 135847573
8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 136863765
1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione
CID 167483210
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 139621134
4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone
CID 14042826
8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11493754
8-[1-(2-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67959547
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 14257884
(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
CID 6447879
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
CID 21285790

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione (CID 135847569) is 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3ccc(O)c(O)c3)nc2n(-c2ccccc2)c1=O.
What is the InChIKey of 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione?
The InChIKey is NNFBJFTVHXBVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-21-17(25)14-16(22(18(21)26)11-5-3-2-4-6-11)20-15(19-14)10-7-8-12(23)13(24)9-10/h2-9,23-24H,1H3,(H,19,20).
What are the key properties of 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione?
8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione has a molecular weight of 350.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione is sourced from PubChem (CID 135847569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).