3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione

C12H16N4O3 — CID 54391228

IUPAC3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCC1CO1)c(=O)n2C
InChIInChI=1S/C12H16N4O3/c1-14-7-13-10-9(14)11(17)16(12(18)15(10)2)5-3-4-8-6-19-8/h7-8H,3-6H2,1-2H3
InChIKeyVGTXRKNBOILFNX-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.39
Rot. Bonds4

About 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione

3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione (PubChem CID 54391228) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
PubChem CID54391228
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCC1CO1)c(=O)n2C
InChIInChI=1S/C12H16N4O3/c1-14-7-13-10-9(14)11(17)16(12(18)15(10)2)5-3-4-8-6-19-8/h7-8H,3-6H2,1-2H3
InChIKeyVGTXRKNBOILFNX-UHFFFAOYSA-N
XLogP-0.39
TPSA74.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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
3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
CID 175025506
1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione
CID 66693968
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
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
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione (CID 54391228) is 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCC1CO1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione?
The InChIKey is VGTXRKNBOILFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-7-13-10-9(14)11(17)16(12(18)15(10)2)5-3-4-8-6-19-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione has a molecular weight of 264.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione is sourced from PubChem (CID 54391228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).