3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid

C15H20N4O4 — CID 175025506

IUPAC3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
SMILESCn1cnc2c1c(=O)n(CCCC1CC(C(=O)O)C1)c(=O)n2C
InChIInChI=1S/C15H20N4O4/c1-17-8-16-12-11(17)13(20)19(15(23)18(12)2)5-3-4-9-6-10(7-9)14(21)22/h8-10H,3-7H2,1-2H3,(H,21,22)
InChIKeyOHFBIYXFHKQFNN-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.32
Rot. Bonds5

About 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid

3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid (PubChem CID 175025506) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
PubChem CID175025506
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
SMILESCn1cnc2c1c(=O)n(CCCC1CC(C(=O)O)C1)c(=O)n2C
InChIInChI=1S/C15H20N4O4/c1-17-8-16-12-11(17)13(20)19(15(23)18(12)2)5-3-4-9-6-10(7-9)14(21)22/h8-10H,3-7H2,1-2H3,(H,21,22)
InChIKeyOHFBIYXFHKQFNN-UHFFFAOYSA-N
XLogP0.32
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione
CID 66693968
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid (CID 175025506) is 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid is Cn1cnc2c1c(=O)n(CCCC1CC(C(=O)O)C1)c(=O)n2C.
What is the InChIKey of 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid?
The InChIKey is OHFBIYXFHKQFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-17-8-16-12-11(17)13(20)19(15(23)18(12)2)5-3-4-9-6-10(7-9)14(21)22/h8-10H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid?
3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 175025506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).