7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

C15H14Cl2N4O4S — CID 3107929

IUPAC7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N4O4S/c1-20-12-11(13(23)19-14(20)24)21(15(26)18-12)5-8(22)6-25-10-3-2-7(16)4-9(10)17/h2-4,8,22H,5-6H2,1H3,(H,18,26)(H,19,23,24)
InChIKeyLZLCBDONPUCBGN-UHFFFAOYSA-N
MW417.27 g/mol
LogP1.83
Rot. Bonds5

About 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione

7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 3107929) has the molecular formula C15H14Cl2N4O4S and a molecular weight of 417.27 g/mol. Its IUPAC name is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID3107929
Molecular FormulaC15H14Cl2N4O4S
Molecular Weight417.27 g/mol
Exact Mass416.01
IUPAC Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N4O4S/c1-20-12-11(13(23)19-14(20)24)21(15(26)18-12)5-8(22)6-25-10-3-2-7(16)4-9(10)17/h2-4,8,22H,5-6H2,1H3,(H,18,26)(H,19,23,24)
InChIKeyLZLCBDONPUCBGN-UHFFFAOYSA-N
XLogP1.83
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[(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
3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 39972535
8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione
CID 47073068
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 91901319

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione (CID 3107929) is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CC(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is LZLCBDONPUCBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O4S/c1-20-12-11(13(23)19-14(20)24)21(15(26)18-12)5-8(22)6-25-10-3-2-7(16)4-9(10)17/h2-4,8,22H,5-6H2,1H3,(H,18,26)(H,19,23,24).
What are the key properties of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione?
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 417.27 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 3107929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).