5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid

C12H16N4O4 — CID 3082496

IUPAC5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid
SMILESCn1cnc2c1c(=O)n(CCCCC(=O)O)c(=O)n2C
InChIInChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyJDMFPLGXRUJOTC-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.31
Rot. Bonds5

About 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid

5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid (PubChem CID 3082496) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid
PubChem CID3082496
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid
SMILESCn1cnc2c1c(=O)n(CCCCC(=O)O)c(=O)n2C
InChIInChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyJDMFPLGXRUJOTC-UHFFFAOYSA-N
XLogP-0.31
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid?
The IUPAC name of 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid (CID 3082496) is 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid?
The canonical SMILES for 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid is Cn1cnc2c1c(=O)n(CCCCC(=O)O)c(=O)n2C.
What is the InChIKey of 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid?
The InChIKey is JDMFPLGXRUJOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid?
5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid is sourced from PubChem (CID 3082496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).