7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione

C18H22N4O4S — CID 3107976

IUPAC7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C18H22N4O4S/c1-3-9-27-18-19-15-14(16(24)20-17(25)21(15)2)22(18)10-12(23)11-26-13-7-5-4-6-8-13/h4-8,12,23H,3,9-11H2,1-2H3,(H,20,24,25)
InChIKeyHVLYEEOXSFNGLW-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.37
Rot. Bonds8

About 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione (PubChem CID 3107976) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
PubChem CID3107976
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C18H22N4O4S/c1-3-9-27-18-19-15-14(16(24)20-17(25)21(15)2)22(18)10-12(23)11-26-13-7-5-4-6-8-13/h4-8,12,23H,3,9-11H2,1-2H3,(H,20,24,25)
InChIKeyHVLYEEOXSFNGLW-UHFFFAOYSA-N
XLogP1.37
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3825141
8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3119968
2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
CID 99806521
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41036449

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione (CID 3107976) is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione is CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione?
The InChIKey is HVLYEEOXSFNGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-9-27-18-19-15-14(16(24)20-17(25)21(15)2)22(18)10-12(23)11-26-13-7-5-4-6-8-13/h4-8,12,23H,3,9-11H2,1-2H3,(H,20,24,25).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione has a molecular weight of 390.47 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3107976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).