7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione

C23H23ClN4O5 — CID 124906797

IUPAC7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C23H23ClN4O5/c1-13-4-7-18(10-14(13)2)33-23-25-20-19(21(30)26-22(31)27(20)3)28(23)11-16(29)12-32-17-8-5-15(24)6-9-17/h4-10,16,29H,11-12H2,1-3H3,(H,26,30,31)/t16-/m0/s1
InChIKeyOBFPBBBSEYTAMJ-INIZCTEOSA-N
MW470.91 g/mol
LogP2.93
Rot. Bonds7

About 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione (PubChem CID 124906797) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
PubChem CID124906797
Molecular FormulaC23H23ClN4O5
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C23H23ClN4O5/c1-13-4-7-18(10-14(13)2)33-23-25-20-19(21(30)26-22(31)27(20)3)28(23)11-16(29)12-32-17-8-5-15(24)6-9-17/h4-10,16,29H,11-12H2,1-3H3,(H,26,30,31)/t16-/m0/s1
InChIKeyOBFPBBBSEYTAMJ-INIZCTEOSA-N
XLogP2.93
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 99806456
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-ethylphenoxy)-3-methylpurine-2,6-dione
CID 119056763
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901256
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901269
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
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-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3107961
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione (CID 124906797) is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione is Cc1ccc(Oc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1C.
What is the InChIKey of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione?
The InChIKey is OBFPBBBSEYTAMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-13-4-7-18(10-14(13)2)33-23-25-20-19(21(30)26-22(31)27(20)3)28(23)11-16(29)12-32-17-8-5-15(24)6-9-17/h4-10,16,29H,11-12H2,1-3H3,(H,26,30,31)/t16-/m0/s1.
What are the key properties of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione?
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione has a molecular weight of 470.91 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione is sourced from PubChem (CID 124906797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).