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

C16H25N5O4 — CID 10154942

IUPAC6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)O)C(=O)N1C
InChIInChI=1S/C16H25N5O4/c1-10(22)6-4-5-7-21-14(24)12-13(18(3)16(21)25)17-15-19(11(2)23)8-9-20(12)15/h10,12-13,22H,4-9H2,1-3H3/t10-,12?,13?/m1/s1
InChIKeyMAAGVVHZGGQXFJ-QFWMXSHPSA-N
MW351.41 g/mol
LogP-0.34
Rot. Bonds5

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

6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 10154942) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID10154942
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)N1CCN2C1=NC1C2C(=O)N(CCCC[C@@H](C)O)C(=O)N1C
InChIInChI=1S/C16H25N5O4/c1-10(22)6-4-5-7-21-14(24)12-13(18(3)16(21)25)17-15-19(11(2)23)8-9-20(12)15/h10,12-13,22H,4-9H2,1-3H3/t10-,12?,13?/m1/s1
InChIKeyMAAGVVHZGGQXFJ-QFWMXSHPSA-N
XLogP-0.34
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 9838678
1-[(5S)-4,4-dideuterio-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 124098531
1-(4,5-Dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 126752278
5-ethyl-1-(5-hydroxyheptyl)-3,7-dimethyl-4H-purine-2,6-dione
CID 141439481
1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 170401978
2-[(5R)-5-hydroxyhexyl]-4,6-dimethyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9858392
2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 9923391
2-[(5R)-5-hydroxyhexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9944484
3-[(5S)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,9,10a-hexahydropurino[9,8-a]pyridine-2,4-dione
CID 9945035
6-acetyl-2-[(5S)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9946456
3-[(5R)-5-hydroxyhexyl]-1-methyl-5,7,8,9a-tetrahydro-4aH-purino[9,8-a]imidazole-2,4-dione
CID 9966414
3-[(5S)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 9967007

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 10154942) is 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-acetyl-2-[(5R)-5-hydroxyhexyl]-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)O)C(=O)N1C.
What is the InChIKey of 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is MAAGVVHZGGQXFJ-QFWMXSHPSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-10(22)6-4-5-7-21-14(24)12-13(18(3)16(21)25)17-15-19(11(2)23)8-9-20(12)15/h10,12-13,22H,4-9H2,1-3H3/t10-,12?,13?/m1/s1.
What are the key properties of 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 351.41 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 10154942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).