1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione

C12H19N5O2 — CID 82466206

IUPAC1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)n(CCCCN)c(=O)c2c1ncn2C
InChIInChI=1S/C12H19N5O2/c1-3-16-10-9(15(2)8-14-10)11(18)17(12(16)19)7-5-4-6-13/h8H,3-7,13H2,1-2H3
InChIKeyKJTGMCUZWRIWOG-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.34
Rot. Bonds5

About 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione

1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione (PubChem CID 82466206) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
PubChem CID82466206
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)n(CCCCN)c(=O)c2c1ncn2C
InChIInChI=1S/C12H19N5O2/c1-3-16-10-9(15(2)8-14-10)11(18)17(12(16)19)7-5-4-6-13/h8H,3-7,13H2,1-2H3
InChIKeyKJTGMCUZWRIWOG-UHFFFAOYSA-N
XLogP-0.34
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
1-(3-aminopropyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466611
1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466610
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione?
The IUPAC name of 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione (CID 82466206) is 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione is CCn1c(=O)n(CCCCN)c(=O)c2c1ncn2C.
What is the InChIKey of 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione?
The InChIKey is KJTGMCUZWRIWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-3-16-10-9(15(2)8-14-10)11(18)17(12(16)19)7-5-4-6-13/h8H,3-7,13H2,1-2H3.
What are the key properties of 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione?
1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 82466206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).