1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one

C12H16N4O2S — CID 164804702

IUPAC1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
SMILESCC(=O)CCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O2S/c1-8(17)5-4-6-16-7-13-10-9(16)11(19)15(3)12(18)14(10)2/h7H,4-6H2,1-3H3
InChIKeyKDKKNRJQFSFVNY-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.17
Rot. Bonds4

About 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one

1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one (PubChem CID 164804702) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
PubChem CID164804702
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
SMILESCC(=O)CCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O2S/c1-8(17)5-4-6-16-7-13-10-9(16)11(19)15(3)12(18)14(10)2/h7H,4-6H2,1-3H3
InChIKeyKDKKNRJQFSFVNY-UHFFFAOYSA-N
XLogP1.17
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.17
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

ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea
CID 164804738
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one?
The IUPAC name of 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one (CID 164804702) is 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one?
The canonical SMILES for 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one is CC(=O)CCCn1cnc2c1c(=S)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one?
The InChIKey is KDKKNRJQFSFVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8(17)5-4-6-16-7-13-10-9(16)11(19)15(3)12(18)14(10)2/h7H,4-6H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one?
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one has a molecular weight of 280.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 164804702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).