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

C13H22N5O3+ — CID 73327307

IUPAC8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCCO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H21N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-6-19)16(3)13(21)17(4)11(9)20/h8-9,19H,5-7H2,1-4H3/p+1
InChIKeyXKSRAMPEYSYYLT-UHFFFAOYSA-O
MW296.35 g/mol
LogP-1.10
Rot. Bonds4

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

8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73327307) has the molecular formula C13H22N5O3+ and a molecular weight of 296.35 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73327307
Molecular FormulaC13H22N5O3+
Molecular Weight296.35 g/mol
Exact Mass296.17
IUPAC Name8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(NCCO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H21N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-6-19)16(3)13(21)17(4)11(9)20/h8-9,19H,5-7H2,1-4H3/p+1
InChIKeyXKSRAMPEYSYYLT-UHFFFAOYSA-O
XLogP-1.10
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
7-Hydroxy-6-methyl-2,4-dioxo-tetra-hydropteridine
CID 129674983
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
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786088
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786090
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786092
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786094
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

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 73327307) is 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is CC(C)C[N+]1=C(NCCO)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is XKSRAMPEYSYYLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-6-19)16(3)13(21)17(4)11(9)20/h8-9,19H,5-7H2,1-4H3/p+1.
What are the key properties of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 296.35 g/mol, XLogP of -1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).