8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C11H18N5O2+ — CID 72741053

IUPAC8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H17N5O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h7,12H,4-6H2,1-3H3/p+1
InChIKeyLXCRVWBCJNWQKH-UHFFFAOYSA-O
MW252.30 g/mol
LogP-0.58
Rot. Bonds3

About 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 72741053) has the molecular formula C11H18N5O2+ and a molecular weight of 252.30 g/mol. Its IUPAC name is 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID72741053
Molecular FormulaC11H18N5O2+
Molecular Weight252.30 g/mol
Exact Mass252.15
IUPAC Name8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H17N5O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h7,12H,4-6H2,1-3H3/p+1
InChIKeyLXCRVWBCJNWQKH-UHFFFAOYSA-O
XLogP-0.58
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
(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
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
Dimethylpropylxanthine
CID 129735825
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 72741053) is 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LXCRVWBCJNWQKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N5O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h7,12H,4-6H2,1-3H3/p+1.
What are the key properties of 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 252.30 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 72741053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).