3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde

C22H31N5O4 — CID 145237806

IUPAC3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCC.O=Cc1cccnc1
InChIInChI=1S/C13H18N4O3.C6H5NO.C3H8/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;8-5-6-2-1-3-7-4-6;1-3-2/h8H,4-7H2,1-3H3;1-5H;3H2,1-2H3
InChIKeyAHPXUWGSWSVHDH-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.50
Rot. Bonds6

About 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde (PubChem CID 145237806) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde.

Molecular Properties

Compound Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde
PubChem CID145237806
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCC.O=Cc1cccnc1
InChIInChI=1S/C13H18N4O3.C6H5NO.C3H8/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;8-5-6-2-1-3-7-4-6;1-3-2/h8H,4-7H2,1-3H3;1-5H;3H2,1-2H3
InChIKeyAHPXUWGSWSVHDH-UHFFFAOYSA-N
XLogP2.50
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-enyl]-3,7-dimethylpurine-2,6-dione
CID 91989751
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69293354
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;2-(2-ethoxyethoxy)ethanol;pyridine-3,5-dicarboxylic acid
CID 24812746
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione
CID 70053798
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 159843396

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde?
The IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde (CID 145237806) is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde.
What is the SMILES notation for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde?
The canonical SMILES for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde is CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCC.O=Cc1cccnc1.
What is the InChIKey of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde?
The InChIKey is AHPXUWGSWSVHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.C6H5NO.C3H8/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;8-5-6-2-1-3-7-4-6;1-3-2/h8H,4-7H2,1-3H3;1-5H;3H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde?
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde has a molecular weight of 429.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;propane;pyridine-3-carbaldehyde is sourced from PubChem (CID 145237806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).