3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione

C20H24N4O4 — CID 11485926

IUPAC3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CO)n2C(C)C(C)=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H24N4O4/c1-4-10-22-19(27)17-18(21-16(12-25)24(17)13(2)14(3)26)23(20(22)28)11-15-8-6-5-7-9-15/h5-9,13,25H,4,10-12H2,1-3H3
InChIKeyRPYPACIBJCYSNK-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.46
Rot. Bonds7

About 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione

3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione (PubChem CID 11485926) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
PubChem CID11485926
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CO)n2C(C)C(C)=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H24N4O4/c1-4-10-22-19(27)17-18(21-16(12-25)24(17)13(2)14(3)26)23(20(22)28)11-15-8-6-5-7-9-15/h5-9,13,25H,4,10-12H2,1-3H3
InChIKeyRPYPACIBJCYSNK-UHFFFAOYSA-N
XLogP1.46
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
CID 11396361
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
CID 21258190
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 40789284
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127
benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
CID 6965344
3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide
CID 56975741
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione
CID 23657006
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
3-benzyl-7-ethyl-1-[(1-propyltetrazol-5-yl)methyl]purine-2,6-dione
CID 17402993

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione (CID 11485926) is 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(CO)n2C(C)C(C)=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione?
The InChIKey is RPYPACIBJCYSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-10-22-19(27)17-18(21-16(12-25)24(17)13(2)14(3)26)23(20(22)28)11-15-8-6-5-7-9-15/h5-9,13,25H,4,10-12H2,1-3H3.
What are the key properties of 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione?
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione has a molecular weight of 384.44 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione is sourced from PubChem (CID 11485926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).