4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione

C22H31N5O3 — CID 7520674

IUPAC4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3n([C@@H]4C[C@@H](C)CC(C)(C)C4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C22H31N5O3/c1-12-8-16(10-22(5,6)9-12)26-14(3)15(4)27-17-18(23-20(26)27)24(7)21(30)25(19(17)29)11-13(2)28/h12,16H,8-11H2,1-7H3/t12-,16-/m1/s1
InChIKeyVKTGDDYPRIYTPJ-MLGOLLRUSA-N
MW413.52 g/mol
LogP2.74
Rot. Bonds3

About 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 7520674) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID7520674
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3n([C@@H]4C[C@@H](C)CC(C)(C)C4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C22H31N5O3/c1-12-8-16(10-22(5,6)9-12)26-14(3)15(4)27-17-18(23-20(26)27)24(7)21(30)25(19(17)29)11-13(2)28/h12,16H,8-11H2,1-7H3/t12-,16-/m1/s1
InChIKeyVKTGDDYPRIYTPJ-MLGOLLRUSA-N
XLogP2.74
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate
CID 7520668
4,7-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
CID 7520614
6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 40789293
6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163147
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 6492641
ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623672
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
methyl 2-[4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16626566
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 7585818
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione (CID 7520674) is 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione is CC(=O)Cn1c(=O)c2c(nc3n([C@@H]4C[C@@H](C)CC(C)(C)C4)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is VKTGDDYPRIYTPJ-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-12-8-16(10-22(5,6)9-12)26-14(3)15(4)27-17-18(23-20(26)27)24(7)21(30)25(19(17)29)11-13(2)28/h12,16H,8-11H2,1-7H3/t12-,16-/m1/s1.
What are the key properties of 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7520674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).