4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid

C12H16N4O4 — CID 82463679

IUPAC4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
SMILESCn1c(=O)c2nc(CCCC(=O)O)n(C)c2n(C)c1=O
InChIInChI=1S/C12H16N4O4/c1-14-7(5-4-6-8(17)18)13-9-10(14)15(2)12(20)16(3)11(9)19/h4-6H2,1-3H3,(H,17,18)
InChIKeyGOQDQBWJMDRGCB-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.62
Rot. Bonds4

About 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid

4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid (PubChem CID 82463679) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
PubChem CID82463679
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
SMILESCn1c(=O)c2nc(CCCC(=O)O)n(C)c2n(C)c1=O
InChIInChI=1S/C12H16N4O4/c1-14-7(5-4-6-8(17)18)13-9-10(14)15(2)12(20)16(3)11(9)19/h4-6H2,1-3H3,(H,17,18)
InChIKeyGOQDQBWJMDRGCB-UHFFFAOYSA-N
XLogP-0.62
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
8-(3-aminopropyl)-1,3-dimethyl-9-propylpurine-2,6-dione
CID 82463751
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 82463719
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
4-(1,4-dimethylimidazol-2-yl)butanoic acid
CID 84658537
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid
CID 45032939

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid?
The IUPAC name of 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid (CID 82463679) is 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid.
What is the SMILES notation for 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid?
The canonical SMILES for 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid is Cn1c(=O)c2nc(CCCC(=O)O)n(C)c2n(C)c1=O.
What is the InChIKey of 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid?
The InChIKey is GOQDQBWJMDRGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-14-7(5-4-6-8(17)18)13-9-10(14)15(2)12(20)16(3)11(9)19/h4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid?
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid is sourced from PubChem (CID 82463679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).