3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione

C23H24N4O4 — CID 171772555

IUPAC3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione
SMILESCc1cc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)O)n2C)ccc1OCc1ccccc1
InChIInChI=1S/C23H24N4O4/c1-14-11-17(9-10-18(14)31-13-16-7-5-4-6-8-16)20-24-21-19(26(20)3)22(29)25-23(30)27(21)12-15(2)28/h4-11,15,28H,12-13H2,1-3H3,(H,25,29,30)
InChIKeyJUHLSYAIPOVKDE-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.36
Rot. Bonds6

About 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione

3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione (PubChem CID 171772555) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione
PubChem CID171772555
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione
SMILESCc1cc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)O)n2C)ccc1OCc1ccccc1
InChIInChI=1S/C23H24N4O4/c1-14-11-17(9-10-18(14)31-13-16-7-5-4-6-8-16)20-24-21-19(26(20)3)22(29)25-23(30)27(21)12-15(2)28/h4-11,15,28H,12-13H2,1-3H3,(H,25,29,30)
InChIKeyJUHLSYAIPOVKDE-UHFFFAOYSA-N
XLogP2.36
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione?
The IUPAC name of 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione (CID 171772555) is 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione?
The canonical SMILES for 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione is Cc1cc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)O)n2C)ccc1OCc1ccccc1.
What is the InChIKey of 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione?
The InChIKey is JUHLSYAIPOVKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-14-11-17(9-10-18(14)31-13-16-7-5-4-6-8-16)20-24-21-19(26(20)3)22(29)25-23(30)27(21)12-15(2)28/h4-11,15,28H,12-13H2,1-3H3,(H,25,29,30).
What are the key properties of 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione?
3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione has a molecular weight of 420.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-7-methyl-8-(3-methyl-4-phenylmethoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 171772555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).