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

C15H13BrCl2N4O4 — CID 1100300

IUPAC8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13BrCl2N4O4/c1-21-12-11(13(24)20-15(21)25)22(14(16)19-12)5-8(23)6-26-10-3-2-7(17)4-9(10)18/h2-4,8,23H,5-6H2,1H3,(H,20,24,25)/t8-/m0/s1
InChIKeyZCOUEZADTKGDFH-QMMMGPOBSA-N
MW464.10 g/mol
LogP1.93
Rot. Bonds5

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

8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 1100300) has the molecular formula C15H13BrCl2N4O4 and a molecular weight of 464.10 g/mol. Its IUPAC name is 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID1100300
Molecular FormulaC15H13BrCl2N4O4
Molecular Weight464.10 g/mol
Exact Mass461.95
IUPAC Name8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13BrCl2N4O4/c1-21-12-11(13(24)20-15(21)25)22(14(16)19-12)5-8(23)6-26-10-3-2-7(17)4-9(10)18/h2-4,8,23H,5-6H2,1H3,(H,20,24,25)/t8-/m0/s1
InChIKeyZCOUEZADTKGDFH-QMMMGPOBSA-N
XLogP1.93
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.10
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
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]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 1103244
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987004
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
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
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-3-methylpurine-2,6-dione
CID 7007941
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione
CID 47073068

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (CID 1100300) is 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is ZCOUEZADTKGDFH-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13BrCl2N4O4/c1-21-12-11(13(24)20-15(21)25)22(14(16)19-12)5-8(23)6-26-10-3-2-7(17)4-9(10)18/h2-4,8,23H,5-6H2,1H3,(H,20,24,25)/t8-/m0/s1.
What are the key properties of 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 464.10 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1100300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).