3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione

C22H20F2N4O5 — CID 4804048

IUPAC3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione
SMILESCOc1cccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)c1OC(F)F
InChIInChI=1S/C22H20F2N4O5/c1-32-15-9-5-8-14(17(15)33-21(23)24)18-25-19-16(27(18)10-11-29)20(30)26-22(31)28(19)12-13-6-3-2-4-7-13/h2-9,21,29H,10-12H2,1H3,(H,26,30,31)
InChIKeyCWDSRQDWDOTSNM-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.20
Rot. Bonds8

About 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione

3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione (PubChem CID 4804048) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione
PubChem CID4804048
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione
SMILESCOc1cccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)c1OC(F)F
InChIInChI=1S/C22H20F2N4O5/c1-32-15-9-5-8-14(17(15)33-21(23)24)18-25-19-16(27(18)10-11-29)20(30)26-22(31)28(19)12-13-6-3-2-4-7-13/h2-9,21,29H,10-12H2,1H3,(H,26,30,31)
InChIKeyCWDSRQDWDOTSNM-UHFFFAOYSA-N
XLogP2.20
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-
CID 6448749
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3830600
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
Istradefylline Impurity 2
CID 198792
8-(3,4-dimethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 936858
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
KF 17837
CID 123739

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione (CID 4804048) is 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione is COc1cccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)c1OC(F)F.
What is the InChIKey of 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione?
The InChIKey is CWDSRQDWDOTSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c1-32-15-9-5-8-14(17(15)33-21(23)24)18-25-19-16(27(18)10-11-29)20(30)26-22(31)28(19)12-13-6-3-2-4-7-13/h2-9,21,29H,10-12H2,1H3,(H,26,30,31).
What are the key properties of 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione?
3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione has a molecular weight of 458.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione is sourced from PubChem (CID 4804048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).