[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate

C22H18Cl2N4O6 — CID 1103244

IUPAC[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N4O6/c1-27-18-17(19(30)26-21(27)32)28(22(25-18)34-20(31)12-5-3-2-4-6-12)10-14(29)11-33-16-8-7-13(23)9-15(16)24/h2-9,14,29H,10-11H2,1H3,(H,26,30,32)/t14-/m1/s1
InChIKeyOMOXCXGFPUOZMG-CQSZACIVSA-N
MW505.31 g/mol
LogP2.39
Rot. Bonds7

About [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate

[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate (PubChem CID 1103244) has the molecular formula C22H18Cl2N4O6 and a molecular weight of 505.31 g/mol. Its IUPAC name is [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate.

Molecular Properties

Compound Name[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
PubChem CID1103244
Molecular FormulaC22H18Cl2N4O6
Molecular Weight505.31 g/mol
Exact Mass504.06
IUPAC Name[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N4O6/c1-27-18-17(19(30)26-21(27)32)28(22(25-18)34-20(31)12-5-3-2-4-6-12)10-14(29)11-33-16-8-7-13(23)9-15(16)24/h2-9,14,29H,10-11H2,1H3,(H,26,30,32)/t14-/m1/s1
InChIKeyOMOXCXGFPUOZMG-CQSZACIVSA-N
XLogP2.39
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate with MolForge

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Related Compounds

[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 91901280
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 99806495
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 99806537
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987004
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
CID 3107929
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377

Frequently Asked Questions

What is the IUPAC name of [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The IUPAC name of [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate (CID 1103244) is [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate.
What is the SMILES notation for [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The canonical SMILES for [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate is Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The InChIKey is OMOXCXGFPUOZMG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18Cl2N4O6/c1-27-18-17(19(30)26-21(27)32)28(22(25-18)34-20(31)12-5-3-2-4-6-12)10-14(29)11-33-16-8-7-13(23)9-15(16)24/h2-9,14,29H,10-11H2,1H3,(H,26,30,32)/t14-/m1/s1.
What are the key properties of [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate has a molecular weight of 505.31 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate is sourced from PubChem (CID 1103244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).