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

C24H34N4O4S — CID 3825141

IUPAC7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
SMILESCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C24H34N4O4S/c1-3-4-5-6-7-8-12-15-33-24-25-21-20(22(30)26-23(31)27(21)2)28(24)16-18(29)17-32-19-13-10-9-11-14-19/h9-11,13-14,18,29H,3-8,12,15-17H2,1-2H3,(H,26,30,31)
InChIKeyOIJIENQSPVTMNR-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.71
Rot. Bonds14

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

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione (PubChem CID 3825141) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
PubChem CID3825141
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
SMILESCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C24H34N4O4S/c1-3-4-5-6-7-8-12-15-33-24-25-21-20(22(30)26-23(31)27(21)2)28(24)16-18(29)17-32-19-13-10-9-11-14-19/h9-11,13-14,18,29H,3-8,12,15-17H2,1-2H3,(H,26,30,31)
InChIKeyOIJIENQSPVTMNR-UHFFFAOYSA-N
XLogP3.71
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3119968
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
CID 99806521
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-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione (CID 3825141) is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione is CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione?
The InChIKey is OIJIENQSPVTMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-3-4-5-6-7-8-12-15-33-24-25-21-20(22(30)26-23(31)27(21)2)28(24)16-18(29)17-32-19-13-10-9-11-14-19/h9-11,13-14,18,29H,3-8,12,15-17H2,1-2H3,(H,26,30,31).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione has a molecular weight of 474.63 g/mol, XLogP of 3.71, 14 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-nonylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3825141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).