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

C12H20N5O3+ — CID 74609679

IUPAC7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(NCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N5O3/c1-5-17-8-9(14-11(17)13-6-7(2)18)15(3)12(20)16(4)10(8)19/h7-8,18H,5-6H2,1-4H3/p+1
InChIKeyKGHQAJQHLKEIJW-UHFFFAOYSA-O
MW282.32 g/mol
LogP-1.35
Rot. Bonds3

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

7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74609679) has the molecular formula C12H20N5O3+ and a molecular weight of 282.32 g/mol. Its IUPAC name is 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74609679
Molecular FormulaC12H20N5O3+
Molecular Weight282.32 g/mol
Exact Mass282.16
IUPAC Name7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(NCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N5O3/c1-5-17-8-9(14-11(17)13-6-7(2)18)15(3)12(20)16(4)10(8)19/h7-8,18H,5-6H2,1-4H3/p+1
InChIKeyKGHQAJQHLKEIJW-UHFFFAOYSA-O
XLogP-1.35
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
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-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
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74609679) is 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC[N+]1=C(NCC(C)O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is KGHQAJQHLKEIJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5O3/c1-5-17-8-9(14-11(17)13-6-7(2)18)15(3)12(20)16(4)10(8)19/h7-8,18H,5-6H2,1-4H3/p+1.
What are the key properties of 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 282.32 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74609679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).