2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide

C16H23N6O3+ — CID 73280361

IUPAC2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
SMILESCCC(C)n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CC(N)=O)C(=O)N1C
InChIInChI=1S/C16H22N6O3/c1-6-8(2)21-9(3)10(4)22-12-13(18-15(21)22)19(5)16(25)20(14(12)24)7-11(17)23/h8,12H,6-7H2,1-5H3,(H-,17,23)/p+1
InChIKeySXRWLMAQNWGKMH-UHFFFAOYSA-O
MW347.40 g/mol
LogP0.33
Rot. Bonds4

About 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide

2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide (PubChem CID 73280361) has the molecular formula C16H23N6O3+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
PubChem CID73280361
Molecular FormulaC16H23N6O3+
Molecular Weight347.40 g/mol
Exact Mass347.18
IUPAC Name2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
SMILESCCC(C)n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CC(N)=O)C(=O)N1C
InChIInChI=1S/C16H22N6O3/c1-6-8(2)21-9(3)10(4)22-12-13(18-15(21)22)19(5)16(25)20(14(12)24)7-11(17)23/h8,12H,6-7H2,1-5H3,(H-,17,23)/p+1
InChIKeySXRWLMAQNWGKMH-UHFFFAOYSA-O
XLogP0.33
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.33
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

6-butan-2-yl-2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280104
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73258583
4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413714
ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73448608
methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
CID 73328347
6-cyclopentyl-4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508197
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415211
6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 167999325
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
CID 73281029
4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328502
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400

Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide?
The IUPAC name of 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide (CID 73280361) is 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide.
What is the SMILES notation for 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide?
The canonical SMILES for 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide is CCC(C)n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CC(N)=O)C(=O)N1C.
What is the InChIKey of 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide?
The InChIKey is SXRWLMAQNWGKMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N6O3/c1-6-8(2)21-9(3)10(4)22-12-13(18-15(21)22)19(5)16(25)20(14(12)24)7-11(17)23/h8,12H,6-7H2,1-5H3,(H-,17,23)/p+1.
What are the key properties of 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide?
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide has a molecular weight of 347.40 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide is sourced from PubChem (CID 73280361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).