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

C23H24N4O4 — CID 3272409

IUPAC3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione
SMILESCOCCCn1c(-c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H24N4O4/c1-30-14-6-13-26-19-21(24-20(26)17-9-11-18(31-2)12-10-17)27(23(29)25-22(19)28)15-16-7-4-3-5-8-16/h3-5,7-12H,6,13-15H2,1-2H3,(H,25,28,29)
InChIKeyXSFKYODHFIBDEI-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.65
Rot. Bonds8

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

3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione (PubChem CID 3272409) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione
PubChem CID3272409
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione
SMILESCOCCCn1c(-c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H24N4O4/c1-30-14-6-13-26-19-21(24-20(26)17-9-11-18(31-2)12-10-17)27(23(29)25-22(19)28)15-16-7-4-3-5-8-16/h3-5,7-12H,6,13-15H2,1-2H3,(H,25,28,29)
InChIKeyXSFKYODHFIBDEI-UHFFFAOYSA-N
XLogP2.65
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
HC-070
CID 85473309
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
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
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
BW A522
CID 163889
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione (CID 3272409) is 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione is COCCCn1c(-c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione?
The InChIKey is XSFKYODHFIBDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-30-14-6-13-26-19-21(24-20(26)17-9-11-18(31-2)12-10-17)27(23(29)25-22(19)28)15-16-7-4-3-5-8-16/h3-5,7-12H,6,13-15H2,1-2H3,(H,25,28,29).
What are the key properties of 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione?
3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione has a molecular weight of 420.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-methoxyphenyl)-7-(3-methoxypropyl)purine-2,6-dione is sourced from PubChem (CID 3272409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).