1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione

C14H22N4O3 — CID 58172405

IUPAC1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
SMILES[2H]C([2H])(CCCN1C(=O)C2C(N=C(C)N2C)N(C)C1=O)C(C)=O
InChIInChI=1S/C14H22N4O3/c1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h11-12H,5-8H2,1-4H3/i7D2
InChIKeyGJGZBFJXKSEWOU-RJSZUWSASA-N
MW296.37 g/mol
LogP0.70
Rot. Bonds5

About 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione

1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 58172405) has the molecular formula C14H22N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
PubChem CID58172405
Molecular FormulaC14H22N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
SMILES[2H]C([2H])(CCCN1C(=O)C2C(N=C(C)N2C)N(C)C1=O)C(C)=O
InChIInChI=1S/C14H22N4O3/c1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h11-12H,5-8H2,1-4H3/i7D2
InChIKeyGJGZBFJXKSEWOU-RJSZUWSASA-N
XLogP0.70
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione (CID 58172405) is 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione is [2H]C([2H])(CCCN1C(=O)C2C(N=C(C)N2C)N(C)C1=O)C(C)=O.
What is the InChIKey of 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is GJGZBFJXKSEWOU-RJSZUWSASA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(19)7-5-6-8-18-13(20)11-12(17(4)14(18)21)15-10(2)16(11)3/h11-12H,5-8H2,1-4H3/i7D2.
What are the key properties of 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione?
1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 296.37 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 58172405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).