8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C13H22N5O2+ — CID 73327933

IUPAC8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCC(C)NC1=[N+](CC)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H21N5O2/c1-6-8(3)14-12-15-10-9(18(12)7-2)11(19)17(5)13(20)16(10)4/h8-9H,6-7H2,1-5H3/p+1
InChIKeyPUSLKWGKJAMZKS-UHFFFAOYSA-O
MW280.35 g/mol
LogP0.07
Rot. Bonds3

About 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73327933) has the molecular formula C13H22N5O2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73327933
Molecular FormulaC13H22N5O2+
Molecular Weight280.35 g/mol
Exact Mass280.18
IUPAC Name8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCC(C)NC1=[N+](CC)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H21N5O2/c1-6-8(3)14-12-15-10-9(18(12)7-2)11(19)17(5)13(20)16(10)4/h8-9H,6-7H2,1-5H3/p+1
InChIKeyPUSLKWGKJAMZKS-UHFFFAOYSA-O
XLogP0.07
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(butan-2-ylamino)-7-ethyl-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
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(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
(6R)-2-amino-6-(aminomethyl)-4-oxo-1,2,3,4a,6,7-hexahydropteridine-5-carbaldehyde
CID 124222454
(6R)-2-amino-6-methyl-4-oxo-1,2,3,4a,6,7-hexahydropteridine-5-carbaldehyde
CID 135393520

Frequently Asked Questions

What is the IUPAC name of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73327933) is 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCC(C)NC1=[N+](CC)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is PUSLKWGKJAMZKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N5O2/c1-6-8(3)14-12-15-10-9(18(12)7-2)11(19)17(5)13(20)16(10)4/h8-9H,6-7H2,1-5H3/p+1.
What are the key properties of 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 280.35 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).