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

C22H22N4O5 — CID 99806395

IUPAC7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1
InChIInChI=1S/C22H22N4O5/c1-14-8-10-17(11-9-14)31-22-23-19-18(20(28)24-21(29)25(19)2)26(22)12-15(27)13-30-16-6-4-3-5-7-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29)/t15-/m1/s1
InChIKeyFSYPOLSUYVQQFC-OAHLLOKOSA-N
MW422.44 g/mol
LogP1.96
Rot. Bonds7

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

7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione (PubChem CID 99806395) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
PubChem CID99806395
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1
InChIInChI=1S/C22H22N4O5/c1-14-8-10-17(11-9-14)31-22-23-19-18(20(28)24-21(29)25(19)2)26(22)12-15(27)13-30-16-6-4-3-5-7-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29)/t15-/m1/s1
InChIKeyFSYPOLSUYVQQFC-OAHLLOKOSA-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-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione with MolForge

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901256
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253
[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 91901280
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-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
CID 124906797
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-ethylphenoxy)-3-methylpurine-2,6-dione
CID 119056763
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione (CID 99806395) is 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione is Cc1ccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione?
The InChIKey is FSYPOLSUYVQQFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14-8-10-17(11-9-14)31-22-23-19-18(20(28)24-21(29)25(19)2)26(22)12-15(27)13-30-16-6-4-3-5-7-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29)/t15-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione?
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-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-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 99806395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).