methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate

C22H31N5O4 — CID 7520668

IUPACmethyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=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/C22H31N5O4/c1-12-8-15(10-22(4,5)9-12)26-13(2)14(3)27-17-18(23-20(26)27)24(6)21(30)25(19(17)29)11-16(28)31-7/h12,15H,8-11H2,1-7H3/t12-,15+/m0/s1
InChIKeySPGDRGQOETWDPH-SWLSCSKDSA-N
MW429.52 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate

methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate (PubChem CID 7520668) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate
PubChem CID7520668
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Namemethyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=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/C22H31N5O4/c1-12-8-15(10-22(4,5)9-12)26-13(2)14(3)27-17-18(23-20(26)27)24(6)21(30)25(19(17)29)11-16(28)31-7/h12,15H,8-11H2,1-7H3/t12-,15+/m0/s1
InChIKeySPGDRGQOETWDPH-SWLSCSKDSA-N
XLogP2.33
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate with MolForge

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Related Compounds

4,7,8-trimethyl-2-(2-oxopropyl)-6-[(1R,5S)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
CID 7520674
methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16613890
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-dimethyl-2-prop-2-enyl-6-[(1S,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazole-1,3-dione
CID 7520614
methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 6492636
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16610379
methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623964
ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623672
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 40537614
methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 6484573
6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163147

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of 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) is methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate is COC(=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 methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is SPGDRGQOETWDPH-SWLSCSKDSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-12-8-15(10-22(4,5)9-12)26-13(2)14(3)27-17-18(23-20(26)27)24(6)21(30)25(19(17)29)11-16(28)31-7/h12,15H,8-11H2,1-7H3/t12-,15+/m0/s1.
What are the key properties of methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate?
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 429.52 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[(1R,5R)-3,3,5-trimethylcyclohexyl]purino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 7520668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).