3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione

C28H36N8O7 — CID 161496424

IUPAC3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1CC3(C1)OCCO3)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(=O)CC1)c(=O)n2C
InChIInChI=1S/C14H18N4O4.C14H18N4O3/c1-16-8-15-11-10(16)12(19)18(13(20)17(11)2)7-9-5-14(6-9)21-3-4-22-14;1-16-8-15-12-11(16)13(20)18(14(21)17(12)2)7-9-3-5-10(19)6-4-9/h8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3
InChIKeyWGGPJPBULGGDJS-UHFFFAOYSA-N
MW596.65 g/mol
LogP-0.22
Rot. Bonds4

About 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione

3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 161496424) has the molecular formula C28H36N8O7 and a molecular weight of 596.65 g/mol. Its IUPAC name is 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
PubChem CID161496424
Molecular FormulaC28H36N8O7
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1CC3(C1)OCCO3)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(=O)CC1)c(=O)n2C
InChIInChI=1S/C14H18N4O4.C14H18N4O3/c1-16-8-15-11-10(16)12(19)18(13(20)17(11)2)7-9-5-14(6-9)21-3-4-22-14;1-16-8-15-12-11(16)13(20)18(14(21)17(12)2)7-9-3-5-10(19)6-4-9/h8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3
InChIKeyWGGPJPBULGGDJS-UHFFFAOYSA-N
XLogP-0.22
TPSA159.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 121279253
1-[[(1R,3S)-3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 141439483
1-[(4-acetylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]purine-2,6-dione
CID 158889283
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 54563322
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 145188786
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione (CID 161496424) is 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC1CC3(C1)OCCO3)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(=O)CC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is WGGPJPBULGGDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4.C14H18N4O3/c1-16-8-15-11-10(16)12(19)18(13(20)17(11)2)7-9-5-14(6-9)21-3-4-22-14;1-16-8-15-12-11(16)13(20)18(14(21)17(12)2)7-9-3-5-10(19)6-4-9/h8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 596.65 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 161496424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).