8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

C12H17N4O3+ — CID 75609011

IUPAC8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(C(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H17N4O3/c1-5-6-16-8-10(13-9(16)7(2)17)14(3)12(19)15(4)11(8)18/h5,7-8,17H,1,6H2,2-4H3/q+1
InChIKeyHJMYEQCAVWYCQT-UHFFFAOYSA-N
MW265.29 g/mol
LogP-0.73
Rot. Bonds3

About 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (PubChem CID 75609011) has the molecular formula C12H17N4O3+ and a molecular weight of 265.29 g/mol. Its IUPAC name is 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
PubChem CID75609011
Molecular FormulaC12H17N4O3+
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(C(C)O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H17N4O3/c1-5-6-16-8-10(13-9(16)7(2)17)14(3)12(19)15(4)11(8)18/h5,7-8,17H,1,6H2,2-4H3/q+1
InChIKeyHJMYEQCAVWYCQT-UHFFFAOYSA-N
XLogP-0.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(diallylamino)-2-hydroxypropyl]-1,3-dimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 24024267
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
CID 74003468
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
7-[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688459
8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 74776475
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
3-[8-(1-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanenitrile
CID 75609001
1-(2-hydroxybutyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 75609017
2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile
CID 75609030
7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 76845654

Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (CID 75609011) is 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is C=CC[N+]1=C(C(C)O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The InChIKey is HJMYEQCAVWYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O3/c1-5-6-16-8-10(13-9(16)7(2)17)14(3)12(19)15(4)11(8)18/h5,7-8,17H,1,6H2,2-4H3/q+1.
What are the key properties of 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione has a molecular weight of 265.29 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxyethyl)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75609011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).