7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

C22H22N4O5 — CID 91901256

IUPAC7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)c1
InChIInChI=1S/C22H22N4O5/c1-14-7-6-10-17(11-14)31-22-23-19-18(20(28)24-21(29)25(19)2)26(22)12-15(27)13-30-16-8-4-3-5-9-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyKTEZBDQVCMZNMA-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.96
Rot. Bonds7

About 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (PubChem CID 91901256) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
PubChem CID91901256
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)c1
InChIInChI=1S/C22H22N4O5/c1-14-7-6-10-17(11-14)31-22-23-19-18(20(28)24-21(29)25(19)2)26(22)12-15(27)13-30-16-8-4-3-5-9-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyKTEZBDQVCMZNMA-UHFFFAOYSA-N
XLogP1.96
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901269
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 99806456
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-ethylphenoxy)-3-methylpurine-2,6-dione
CID 119056763
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
CID 124906797
8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40929454
[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 91901280
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
CID 988450
(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 28989936
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692599
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (CID 91901256) is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is Cc1cccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)c1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The InChIKey is KTEZBDQVCMZNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14-7-6-10-17(11-14)31-22-23-19-18(20(28)24-21(29)25(19)2)26(22)12-15(27)13-30-16-8-4-3-5-9-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione has a molecular weight of 422.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 91901256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).