1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione

C11H14N4O3 — CID 10634405

IUPAC1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
SMILESCC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3
InChIKeyWDNTXUDSVHZABP-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.59
Rot. Bonds3

About 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione

1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione (PubChem CID 10634405) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
PubChem CID10634405
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
SMILESCC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3
InChIKeyWDNTXUDSVHZABP-UHFFFAOYSA-N
XLogP-0.59
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
CID 3294503
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione (CID 10634405) is 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione is CC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione?
The InChIKey is WDNTXUDSVHZABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6H,4-5H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione?
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione has a molecular weight of 250.26 g/mol, XLogP of -0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione is sourced from PubChem (CID 10634405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).