7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

C24H26N4O5 — CID 99806456

IUPAC7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H26N4O5/c1-14-6-5-7-19(10-14)33-24-25-21-20(22(30)26-23(31)27(21)4)28(24)12-17(29)13-32-18-9-8-15(2)16(3)11-18/h5-11,17,29H,12-13H2,1-4H3,(H,26,30,31)/t17-/m1/s1
InChIKeySABGIXUMRNUODN-QGZVFWFLSA-N
MW450.50 g/mol
LogP2.58
Rot. Bonds7

About 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione

7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (PubChem CID 99806456) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
PubChem CID99806456
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H26N4O5/c1-14-6-5-7-19(10-14)33-24-25-21-20(22(30)26-23(31)27(21)4)28(24)12-17(29)13-32-18-9-8-15(2)16(3)11-18/h5-11,17,29H,12-13H2,1-4H3,(H,26,30,31)/t17-/m1/s1
InChIKeySABGIXUMRNUODN-QGZVFWFLSA-N
XLogP2.58
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-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-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901256
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
CID 124906797
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-ethylphenoxy)-3-methylpurine-2,6-dione
CID 119056763
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650
8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40929454
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692599
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
CID 988450
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 136800879

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione (CID 99806456) is 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is Cc1cccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(C)c(C)c2)c1.
What is the InChIKey of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
The InChIKey is SABGIXUMRNUODN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14-6-5-7-19(10-14)33-24-25-21-20(22(30)26-23(31)27(21)4)28(24)12-17(29)13-32-18-9-8-15(2)16(3)11-18/h5-11,17,29H,12-13H2,1-4H3,(H,26,30,31)/t17-/m1/s1.
What are the key properties of 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione?
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione has a molecular weight of 450.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 99806456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).