8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione

C17H27ClN4O4S — CID 69153971

IUPAC8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
SMILESCCOCn1c(SCCCl)nc2c1c(=O)n(CCCC[C@@H](C)O)c(=O)n2C
InChIInChI=1S/C17H27ClN4O4S/c1-4-26-11-22-13-14(19-16(22)27-10-8-18)20(3)17(25)21(15(13)24)9-6-5-7-12(2)23/h12,23H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyHVRKBQSMILDIOA-GFCCVEGCSA-N
MW418.95 g/mol
LogP1.77
Rot. Bonds11

About 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione

8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione (PubChem CID 69153971) has the molecular formula C17H27ClN4O4S and a molecular weight of 418.95 g/mol. Its IUPAC name is 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
PubChem CID69153971
Molecular FormulaC17H27ClN4O4S
Molecular Weight418.95 g/mol
Exact Mass418.14
IUPAC Name8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
SMILESCCOCn1c(SCCCl)nc2c1c(=O)n(CCCC[C@@H](C)O)c(=O)n2C
InChIInChI=1S/C17H27ClN4O4S/c1-4-26-11-22-13-14(19-16(22)27-10-8-18)20(3)17(25)21(15(13)24)9-6-5-7-12(2)23/h12,23H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyHVRKBQSMILDIOA-GFCCVEGCSA-N
XLogP1.77
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
CID 22499121
6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
CID 22499073
N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide
CID 174470165
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 10150076
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 11576919
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
6-(5-hydroxyhexyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
CID 23516891
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione (CID 69153971) is 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione is CCOCn1c(SCCCl)nc2c1c(=O)n(CCCC[C@@H](C)O)c(=O)n2C.
What is the InChIKey of 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione?
The InChIKey is HVRKBQSMILDIOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27ClN4O4S/c1-4-26-11-22-13-14(19-16(22)27-10-8-18)20(3)17(25)21(15(13)24)9-6-5-7-12(2)23/h12,23H,4-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione?
8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione has a molecular weight of 418.95 g/mol, XLogP of 1.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 69153971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).