1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione

C16H24N5O3+ — CID 78206274

IUPAC1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCC(=O)C(C)N1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O3/c1-10(11(2)22)21-12-13(18(3)16(24)19(4)14(12)23)17-15(21)20-8-6-5-7-9-20/h10,12H,5-9H2,1-4H3/q+1
InChIKeyMVKSDGOVNQSVFN-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.12
Rot. Bonds2

About 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione

1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 78206274) has the molecular formula C16H24N5O3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID78206274
Molecular FormulaC16H24N5O3+
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCC(=O)C(C)N1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O3/c1-10(11(2)22)21-12-13(18(3)16(24)19(4)14(12)23)17-15(21)20-8-6-5-7-9-20/h10,12H,5-9H2,1-4H3/q+1
InChIKeyMVKSDGOVNQSVFN-UHFFFAOYSA-N
XLogP0.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 78206274) is 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is CC(=O)C(C)N1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is MVKSDGOVNQSVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O3/c1-10(11(2)22)21-12-13(18(3)16(24)19(4)14(12)23)17-15(21)20-8-6-5-7-9-20/h10,12H,5-9H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 334.40 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 78206274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).