1,3,7-trimethyl-8-propanoylpurine-2,6-dione

C11H14N4O3 — CID 15928599

IUPAC1,3,7-trimethyl-8-propanoylpurine-2,6-dione
SMILESCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C11H14N4O3/c1-5-6(16)8-12-9-7(13(8)2)10(17)15(4)11(18)14(9)3/h5H2,1-4H3
InChIKeyDTUJAJYWUOLGOS-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.44
Rot. Bonds2

About 1,3,7-trimethyl-8-propanoylpurine-2,6-dione

1,3,7-trimethyl-8-propanoylpurine-2,6-dione (PubChem CID 15928599) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-propanoylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-propanoylpurine-2,6-dione
PubChem CID15928599
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1,3,7-trimethyl-8-propanoylpurine-2,6-dione
SMILESCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C11H14N4O3/c1-5-6(16)8-12-9-7(13(8)2)10(17)15(4)11(18)14(9)3/h5H2,1-4H3
InChIKeyDTUJAJYWUOLGOS-UHFFFAOYSA-N
XLogP-0.44
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide
CID 153454333
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
CID 14261748
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-propanoylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-propanoylpurine-2,6-dione (CID 15928599) is 1,3,7-trimethyl-8-propanoylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-propanoylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-propanoylpurine-2,6-dione is CCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 1,3,7-trimethyl-8-propanoylpurine-2,6-dione?
The InChIKey is DTUJAJYWUOLGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-5-6(16)8-12-9-7(13(8)2)10(17)15(4)11(18)14(9)3/h5H2,1-4H3.
What are the key properties of 1,3,7-trimethyl-8-propanoylpurine-2,6-dione?
1,3,7-trimethyl-8-propanoylpurine-2,6-dione has a molecular weight of 250.26 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-propanoylpurine-2,6-dione is sourced from PubChem (CID 15928599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).