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

C10H16N5O3+ — CID 77115370

IUPAC8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H15N5O3/c1-13-7-6(8(16)14(2)10(13)17)15(4-5-18-3)9(11)12-7/h6,11H,4-5H2,1-3H3/p+1
InChIKeyXIIKHENYFCGFPI-UHFFFAOYSA-O
MW254.27 g/mol
LogP-1.74
Rot. Bonds3

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

8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 77115370) has the molecular formula C10H16N5O3+ and a molecular weight of 254.27 g/mol. Its IUPAC name is 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID77115370
Molecular FormulaC10H16N5O3+
Molecular Weight254.27 g/mol
Exact Mass254.12
IUPAC Name8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H15N5O3/c1-13-7-6(8(16)14(2)10(13)17)15(4-5-18-3)9(11)12-7/h6,11H,4-5H2,1-3H3/p+1
InChIKeyXIIKHENYFCGFPI-UHFFFAOYSA-O
XLogP-1.74
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269380
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870923
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
3,7-Dimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 45033197
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
CID 72732235

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 77115370) is 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is XIIKHENYFCGFPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N5O3/c1-13-7-6(8(16)14(2)10(13)17)15(4-5-18-3)9(11)12-7/h6,11H,4-5H2,1-3H3/p+1.
What are the key properties of 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 254.27 g/mol, XLogP of -1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 77115370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).