7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione

C17H26N4O4S — CID 141061087

IUPAC7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCOCn1c(=S)[nH]c2c1c(=O)n(CCCC[C@@H](C)C(C)=O)c(=O)n2C
InChIInChI=1S/C17H26N4O4S/c1-5-25-10-21-13-14(18-16(21)26)19(4)17(24)20(15(13)23)9-7-6-8-11(2)12(3)22/h11H,5-10H2,1-4H3,(H,18,26)/t11-/m1/s1
InChIKeySDWTZRWGRKPNDV-LLVKDONJSA-N
MW382.49 g/mol
LogP1.95
Rot. Bonds9

About 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione

7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 141061087) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID141061087
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione
SMILESCCOCn1c(=S)[nH]c2c1c(=O)n(CCCC[C@@H](C)C(C)=O)c(=O)n2C
InChIInChI=1S/C17H26N4O4S/c1-5-25-10-21-13-14(18-16(21)26)19(4)17(24)20(15(13)23)9-7-6-8-11(2)12(3)22/h11H,5-10H2,1-4H3,(H,18,26)/t11-/m1/s1
InChIKeySDWTZRWGRKPNDV-LLVKDONJSA-N
XLogP1.95
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione with MolForge

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Related Compounds

7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
CID 22499121
N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide
CID 174470165
1,3-dimethyl-7-pentyl-8-sulfanylidene-9H-purine-2,6-dione;ethane;methane
CID 145241839
6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
CID 22499073
6-(3-methyl-2,6,8-trioxo-7,9-dihydropurin-1-yl)hexan-2-yl acetate
CID 22499053
8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
CID 69153971
1-butyl-7-(ethoxymethyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-hexyl-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-pentylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-propylpurine-2,6-dione
CID 160957561
1-ethyl-7-methyl-3-(2-methylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
CID 82464958
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
(3R)-3-methyloctan-2-one
CID 158725350

Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione (CID 141061087) is 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione is CCOCn1c(=S)[nH]c2c1c(=O)n(CCCC[C@@H](C)C(C)=O)c(=O)n2C.
What is the InChIKey of 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is SDWTZRWGRKPNDV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-5-25-10-21-13-14(18-16(21)26)19(4)17(24)20(15(13)23)9-7-6-8-11(2)12(3)22/h11H,5-10H2,1-4H3,(H,18,26)/t11-/m1/s1.
What are the key properties of 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione?
7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 382.49 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 141061087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).