3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione

C14H19N7O2 — CID 134536487

IUPAC3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione
SMILESCC1N=NC(CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)=N1
InChIInChI=1S/C14H19N7O2/c1-9-16-10(18-17-9)6-4-5-7-21-13(22)11-12(15-8-19(11)2)20(3)14(21)23/h8-9H,4-7H2,1-3H3
InChIKeyZPJLBRRDOSCGBX-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.81
Rot. Bonds5

About 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione

3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione (PubChem CID 134536487) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione
PubChem CID134536487
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione
SMILESCC1N=NC(CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)=N1
InChIInChI=1S/C14H19N7O2/c1-9-16-10(18-17-9)6-4-5-7-21-13(22)11-12(15-8-19(11)2)20(3)14(21)23/h8-9H,4-7H2,1-3H3
InChIKeyZPJLBRRDOSCGBX-UHFFFAOYSA-N
XLogP0.81
TPSA98.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione with MolForge

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Related Compounds

1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
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
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione (CID 134536487) is 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione is CC1N=NC(CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)=N1.
What is the InChIKey of 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione?
The InChIKey is ZPJLBRRDOSCGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-9-16-10(18-17-9)6-4-5-7-21-13(22)11-12(15-8-19(11)2)20(3)14(21)23/h8-9H,4-7H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione?
3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione has a molecular weight of 317.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione is sourced from PubChem (CID 134536487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).