6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C16H26N6O3 — CID 10132593

IUPAC6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@H](C)N)C(=O)N1C
InChIInChI=1S/C16H26N6O3/c1-10(17)6-4-5-7-22-14(24)12-13(19(3)16(22)25)18-15-20(11(2)23)8-9-21(12)15/h10,12-13H,4-9,17H2,1-3H3/t10-,12?,13?/m0/s1
InChIKeyNLGAWFYIACFXOV-PKSQDBQZSA-N
MW350.42 g/mol
LogP-0.37
Rot. Bonds5

About 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 10132593) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID10132593
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@H](C)N)C(=O)N1C
InChIInChI=1S/C16H26N6O3/c1-10(17)6-4-5-7-22-14(24)12-13(19(3)16(22)25)18-15-20(11(2)23)8-9-21(12)15/h10,12-13H,4-9,17H2,1-3H3/t10-,12?,13?/m0/s1
InChIKeyNLGAWFYIACFXOV-PKSQDBQZSA-N
XLogP-0.37
TPSA102.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide
CID 142689784
8-(3-aminopiperidin-1-yl)-7-cyclohexyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454801
8-(3-aminopiperidin-1-yl)-7-cyclopropyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454813
8-(3-aminopiperidin-1-yl)-7-cyclopentyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174466931
1-Hexyl-3,7-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3540737
(2R)-2-methyl-6-(4-methyl-1,3-dioxo-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazol-2-yl)hexanenitrile
CID 9858181
2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9880902
2-[(5S)-5-(dimethylamino)hexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9902337

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 10132593) is 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is CC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@H](C)N)C(=O)N1C.
What is the InChIKey of 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NLGAWFYIACFXOV-PKSQDBQZSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-10(17)6-4-5-7-22-14(24)12-13(19(3)16(22)25)18-15-20(11(2)23)8-9-21(12)15/h10,12-13H,4-9,17H2,1-3H3/t10-,12?,13?/m0/s1.
What are the key properties of 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 350.42 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 10132593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).