3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one

C12H18N4O2S2 — CID 155704930

IUPAC3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2CCOC
InChIInChI=1S/C12H18N4O2S2/c1-4-7-20-11-13-8-9(14-11)16(5-6-18-3)12(17)15(2)10(8)19/h4-7H2,1-3H3,(H,13,14)
InChIKeyAAFUBIYFGYIDOC-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.94
Rot. Bonds6

About 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one

3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 155704930) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one
PubChem CID155704930
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2CCOC
InChIInChI=1S/C12H18N4O2S2/c1-4-7-20-11-13-8-9(14-11)16(5-6-18-3)12(17)15(2)10(8)19/h4-7H2,1-3H3,(H,13,14)
InChIKeyAAFUBIYFGYIDOC-UHFFFAOYSA-N
XLogP1.94
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4596120
8-(ethylamino)-3-(2-methoxyethyl)-1-methyl-7H-purine-2,6-dione
CID 82465014
1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
CID 3246363
8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4261790
3-(2-methoxyethyl)-1-methyl-8-(methylamino)-7H-purine-2,6-dione
CID 82465013
7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
CID 165086574
1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
CID 98170604
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
methane;1,3,5-tris(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 159573699
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077
1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
CID 138319547

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one (CID 155704930) is 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one is CCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2CCOC.
What is the InChIKey of 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is AAFUBIYFGYIDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-4-7-20-11-13-8-9(14-11)16(5-6-18-3)12(17)15(2)10(8)19/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one?
3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 314.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 155704930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).