3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione

C12H16N6O3+2 — CID 88652195

IUPAC3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione
SMILESCc1nc(C[N+]2(C)C=NC3=C2C(=O)NC(=O)[N+]3(C)C)no1
InChIInChI=1S/C12H15N6O3/c1-7-14-8(16-21-7)5-18(4)6-13-10-9(18)11(19)15-12(20)17(10,2)3/h6H,5H2,1-4H3/q+1/p+1
InChIKeyDBWQFISDOCQAGF-UHFFFAOYSA-O
MW292.30 g/mol
LogP-0.14
Rot. Bonds2

About 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione

3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione (PubChem CID 88652195) has the molecular formula C12H16N6O3+2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione.

Molecular Properties

Compound Name3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione
PubChem CID88652195
Molecular FormulaC12H16N6O3+2
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione
SMILESCc1nc(C[N+]2(C)C=NC3=C2C(=O)NC(=O)[N+]3(C)C)no1
InChIInChI=1S/C12H15N6O3/c1-7-14-8(16-21-7)5-18(4)6-13-10-9(18)11(19)15-12(20)17(10,2)3/h6H,5H2,1-4H3/q+1/p+1
InChIKeyDBWQFISDOCQAGF-UHFFFAOYSA-O
XLogP-0.14
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione?
The IUPAC name of 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione (CID 88652195) is 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione.
What is the SMILES notation for 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione?
The canonical SMILES for 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione is Cc1nc(C[N+]2(C)C=NC3=C2C(=O)NC(=O)[N+]3(C)C)no1.
What is the InChIKey of 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione?
The InChIKey is DBWQFISDOCQAGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N6O3/c1-7-14-8(16-21-7)5-18(4)6-13-10-9(18)11(19)15-12(20)17(10,2)3/h6H,5H2,1-4H3/q+1/p+1.
What are the key properties of 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione?
3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione has a molecular weight of 292.30 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-3,7-diium-2,6-dione is sourced from PubChem (CID 88652195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).