3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one

C13H18N4O2S — CID 138402932

IUPAC3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one
SMILESCCCc1nc2c(c(=O)n(CC(C)=O)c(=S)n2C)n1C
InChIInChI=1S/C13H18N4O2S/c1-5-6-9-14-11-10(15(9)3)12(19)17(7-8(2)18)13(20)16(11)4/h5-7H2,1-4H3
InChIKeyXPSSEBUBVKCIQH-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.34
Rot. Bonds4

About 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one

3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one (PubChem CID 138402932) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one
PubChem CID138402932
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one
SMILESCCCc1nc2c(c(=O)n(CC(C)=O)c(=S)n2C)n1C
InChIInChI=1S/C13H18N4O2S/c1-5-6-9-14-11-10(15(9)3)12(19)17(7-8(2)18)13(20)16(11)4/h5-7H2,1-4H3
InChIKeyXPSSEBUBVKCIQH-UHFFFAOYSA-N
XLogP1.34
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-7-methyl-3,8-dipropylpurine-2,6-dione
CID 82466297
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
7-(2-aminoethyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 51058603
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856032
6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 40789293
7-(3-aminopropyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 82465748
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
CID 666639
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
CID 18963830
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one?
The IUPAC name of 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one (CID 138402932) is 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one.
What is the SMILES notation for 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one?
The canonical SMILES for 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one is CCCc1nc2c(c(=O)n(CC(C)=O)c(=S)n2C)n1C.
What is the InChIKey of 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one?
The InChIKey is XPSSEBUBVKCIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-5-6-9-14-11-10(15(9)3)12(19)17(7-8(2)18)13(20)16(11)4/h5-7H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one?
3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one has a molecular weight of 294.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one is sourced from PubChem (CID 138402932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).