8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione

C15H16N4O4 — CID 70429632

IUPAC8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cc3ccc(O)c(O)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H16N4O4/c1-17-11(7-8-4-5-9(20)10(21)6-8)16-13-12(17)14(22)19(3)15(23)18(13)2/h4-6,20-21H,7H2,1-3H3
InChIKeyKXBSTUMFYGFBHR-UHFFFAOYSA-N
MW316.32 g/mol
LogP-0.03
Rot. Bonds2

About 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione

8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 70429632) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID70429632
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cc3ccc(O)c(O)c3)n2C)n(C)c1=O
InChIInChI=1S/C15H16N4O4/c1-17-11(7-8-4-5-9(20)10(21)6-8)16-13-12(17)14(22)19(3)15(23)18(13)2/h4-6,20-21H,7H2,1-3H3
InChIKeyKXBSTUMFYGFBHR-UHFFFAOYSA-N
XLogP-0.03
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
CID 14261748
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 2815784
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 67660879
8-[2-(4-bromophenyl)sulfanylethyl]-1,3,7-trimethylpurine-2,6-dione
CID 70684855
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
CID 90403599
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate
CID 57294706
ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate
CID 58526534

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione (CID 70429632) is 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cc3ccc(O)c(O)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is KXBSTUMFYGFBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-17-11(7-8-4-5-9(20)10(21)6-8)16-13-12(17)14(22)19(3)15(23)18(13)2/h4-6,20-21H,7H2,1-3H3.
What are the key properties of 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 316.32 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 70429632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).