8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C17H28N5O3+ — CID 73280462

IUPAC8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCNC1=[N+](CC(=O)C(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H27N5O3/c1-7-8-9-18-15-19-13-12(14(24)21(6)16(25)20(13)5)22(15)10-11(23)17(2,3)4/h12H,7-10H2,1-6H3/p+1
InChIKeyWUYLRLDHGNHBIF-UHFFFAOYSA-O
MW350.44 g/mol
LogP0.66
Rot. Bonds5

About 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73280462) has the molecular formula C17H28N5O3+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73280462
Molecular FormulaC17H28N5O3+
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Name8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCNC1=[N+](CC(=O)C(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H27N5O3/c1-7-8-9-18-15-19-13-12(14(24)21(6)16(25)20(13)5)22(15)10-11(23)17(2,3)4/h12H,7-10H2,1-6H3/p+1
InChIKeyWUYLRLDHGNHBIF-UHFFFAOYSA-O
XLogP0.66
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
8-methyl-1,3-bis(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 9882161
8-Ethyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 72738036
3,8-Dimethyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738039
8-Ethyl-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738040
8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72741053

Frequently Asked Questions

What is the IUPAC name of 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73280462) is 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCCCNC1=[N+](CC(=O)C(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is WUYLRLDHGNHBIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N5O3/c1-7-8-9-18-15-19-13-12(14(24)21(6)16(25)20(13)5)22(15)10-11(23)17(2,3)4/h12H,7-10H2,1-6H3/p+1.
What are the key properties of 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 350.44 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butylamino)-7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73280462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).