3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione

C23H32N4O5 — CID 55572717

IUPAC3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CC(O)COc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C23H32N4O5/c1-4-6-12-26-21-20(25(11-5-2)19(14-28)24-21)22(30)27(23(26)31)13-17(29)15-32-18-9-7-16(3)8-10-18/h7-10,17,28-29H,4-6,11-15H2,1-3H3
InChIKeyJFPRLHKOQIJOIY-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.81
Rot. Bonds11

About 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione

3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione (PubChem CID 55572717) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione
PubChem CID55572717
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CC(O)COc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC
InChIInChI=1S/C23H32N4O5/c1-4-6-12-26-21-20(25(11-5-2)19(14-28)24-21)22(30)27(23(26)31)13-17(29)15-32-18-9-7-16(3)8-10-18/h7-10,17,28-29H,4-6,11-15H2,1-3H3
InChIKeyJFPRLHKOQIJOIY-UHFFFAOYSA-N
XLogP1.81
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione (CID 55572717) is 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione is CCCCn1c(=O)n(CC(O)COc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC.
What is the InChIKey of 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione?
The InChIKey is JFPRLHKOQIJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-4-6-12-26-21-20(25(11-5-2)19(14-28)24-21)22(30)27(23(26)31)13-17(29)15-32-18-9-7-16(3)8-10-18/h7-10,17,28-29H,4-6,11-15H2,1-3H3.
What are the key properties of 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione?
3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione has a molecular weight of 444.53 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione is sourced from PubChem (CID 55572717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).