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

C10H16N5O3+ — CID 78168861

IUPAC8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCCO)=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H15N5O3/c1-13-6-7(12-9(13)11-4-5-16)14(2)10(18)15(3)8(6)17/h6,16H,4-5H2,1-3H3/p+1
InChIKeyURQMAPMUKLNCIT-UHFFFAOYSA-O
MW254.27 g/mol
LogP-2.13
Rot. Bonds2

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

8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78168861) has the molecular formula C10H16N5O3+ and a molecular weight of 254.27 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78168861
Molecular FormulaC10H16N5O3+
Molecular Weight254.27 g/mol
Exact Mass254.12
IUPAC Name8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCCO)=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H15N5O3/c1-13-6-7(12-9(13)11-4-5-16)14(2)10(18)15(3)8(6)17/h6,16H,4-5H2,1-3H3/p+1
InChIKeyURQMAPMUKLNCIT-UHFFFAOYSA-O
XLogP-2.13
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-2.13
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)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
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
7-hydroxy-4a,5,6,7-tetrahydro-1H-pteridine-2,4-dione
CID 172786142
(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
3,7-Dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 45033197

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (CID 78168861) is 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(NCCO)=[N+]2C)N(C)C1=O.
What is the InChIKey of 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is URQMAPMUKLNCIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N5O3/c1-13-6-7(12-9(13)11-4-5-16)14(2)10(18)15(3)8(6)17/h6,16H,4-5H2,1-3H3/p+1.
What are the key properties of 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 254.27 g/mol, XLogP of -2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78168861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).