3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione

C26H22N4O3 — CID 4160822

IUPAC3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione
SMILESCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H22N4O3/c1-33-21-14-12-20(13-15-21)23-27-24-22(29(23)16-18-8-4-2-5-9-18)25(31)28-26(32)30(24)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,28,31,32)
InChIKeyTUDSBAJYYNBGPR-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.66
Rot. Bonds6

About 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione

3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione (PubChem CID 4160822) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione
PubChem CID4160822
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione
SMILESCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H22N4O3/c1-33-21-14-12-20(13-15-21)23-27-24-22(29(23)16-18-8-4-2-5-9-18)25(31)28-26(32)30(24)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,28,31,32)
InChIKeyTUDSBAJYYNBGPR-UHFFFAOYSA-N
XLogP3.66
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(4-methoxy-2,3-dimethylphenyl)ethenyl)-7-methyl-1,3-dipropyl-, (E)-
CID 6448777
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448781
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794

Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione (CID 4160822) is 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione is COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione?
The InChIKey is TUDSBAJYYNBGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-33-21-14-12-20(13-15-21)23-27-24-22(29(23)16-18-8-4-2-5-9-18)25(31)28-26(32)30(24)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,28,31,32).
What are the key properties of 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione?
3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione has a molecular weight of 438.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzyl-8-(4-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 4160822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).