2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide

C15H23N6O3+ — CID 73327957

IUPAC2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCCC3)N2CC(N)=O)N(C)C1=O
InChIInChI=1S/C15H22N6O3/c1-18-12-11(13(23)19(2)15(18)24)21(9-10(16)22)14(17-12)20-7-5-3-4-6-8-20/h11H,3-9H2,1-2H3,(H-,16,22)/p+1
InChIKeyZVITZZHLEGMMEF-UHFFFAOYSA-O
MW335.39 g/mol
LogP-0.98
Rot. Bonds2

About 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide

2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide (PubChem CID 73327957) has the molecular formula C15H23N6O3+ and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide
PubChem CID73327957
Molecular FormulaC15H23N6O3+
Molecular Weight335.39 g/mol
Exact Mass335.18
IUPAC Name2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCCC3)N2CC(N)=O)N(C)C1=O
InChIInChI=1S/C15H22N6O3/c1-18-12-11(13(23)19(2)15(18)24)21(9-10(16)22)14(17-12)20-7-5-3-4-6-8-20/h11H,3-9H2,1-2H3,(H-,16,22)/p+1
InChIKeyZVITZZHLEGMMEF-UHFFFAOYSA-O
XLogP-0.98
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide with MolForge

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Related Compounds

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
3-propyl-5H-purine-2,6-dione
CID 152743147
1-Hexyl-3,7-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3540737
8-Cyclopentyl-1-propyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 9816743
8-cyclopentyl-7-methyl-1-propyl-4,5-dihydro-3H-purine-2,6-dione
CID 9860454
(4S,5S)-1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 28167203

Frequently Asked Questions

What is the IUPAC name of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide?
The IUPAC name of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide (CID 73327957) is 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide.
What is the SMILES notation for 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide?
The canonical SMILES for 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide is CN1C(=O)C2C(=NC(=[N+]3CCCCCC3)N2CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide?
The InChIKey is ZVITZZHLEGMMEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N6O3/c1-18-12-11(13(23)19(2)15(18)24)21(9-10(16)22)14(17-12)20-7-5-3-4-6-8-20/h11H,3-9H2,1-2H3,(H-,16,22)/p+1.
What are the key properties of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide?
2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide has a molecular weight of 335.39 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide is sourced from PubChem (CID 73327957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).