8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C18H22N4O4S — CID 647800

IUPAC8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIInChI=1S/C18H22N4O4S/c1-4-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-8-6-5-7-11(13)2/h5-8,12,23H,4,9-10H2,1-3H3,(H,20,24,25)
InChIKeyBCOKENSPGQCKLE-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.28
Rot. Bonds7

About 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 647800) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
PubChem CID647800
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIInChI=1S/C18H22N4O4S/c1-4-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-8-6-5-7-11(13)2/h5-8,12,23H,4,9-10H2,1-3H3,(H,20,24,25)
InChIKeyBCOKENSPGQCKLE-UHFFFAOYSA-N
XLogP1.28
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3830600
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxyethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 3064731
7-[2-Hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione
CID 646641
8-(Dimethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 939345
7-(2-Hydroxy-3-phenoxypropyl)-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 662716
Benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3152999
1,3-Dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione
CID 4808153
7-((3-ethylphenoxy)methyl)-1,3-dimethyl-6,7-dihydrooxazolo[2,3-f]purine-2,4(1H,3H)-dione
CID 6485857
7-((4-ethylphenoxy)methyl)-1-methyl-6,7-dihydrooxazolo[2,3-f]purine-2,4(1H,3H)-dione
CID 6485858
8-[2-(4-Methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71455926

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 647800) is 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C.
What is the InChIKey of 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The InChIKey is BCOKENSPGQCKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-8-6-5-7-11(13)2/h5-8,12,23H,4,9-10H2,1-3H3,(H,20,24,25).
What are the key properties of 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 390.47 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 647800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).