3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride

C105H159ClN20O32S — CID 159830940

About 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride

3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride (PubChem CID 159830940) has the molecular formula C105H159ClN20O32S and a molecular weight of 2281.05 g/mol. Its IUPAC name is 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride.

Molecular Properties

• Compound Name: 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride
• PubChem CID: 159830940
• Molecular Formula: C105H159ClN20O32S
• Molecular Weight: 2281.05 g/mol
• Exact Mass: 2279.08
• IUPAC Name: 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride
• SMILES: C.C1CCOC1.C1CCOC1.COC(=O)C1CCC(=O)C1.COC(=O)C1CCC2(C1)OCCO2.CS(=O)(=O)OCC1CCC2(C1)OCCO2.Cl.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(=O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC3(C1)OCCO3)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@@H]1CC[C@@](C)(O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@H]1CC[C@@](C)(O)C1)c(=O)n2C.OCC1CCC2(C1)OCCO2
• InChI: InChI=1S/C15H20N4O4.2C14H20N4O3.C13H16N4O3.C9H16O5S.C9H14O4.C8H14O3.C7H8N4O2.C7H10O3.2C4H8O.CH4.ClH/c1-17-9-16-12-11(17)13(20)19(14(21)18(12)2)8-10-3-4-15(7-10)22-5-6-23-15;2*1-14(21)5-4-9(6-14)7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20;1-15-7-14-11-10(15)12(19)17(13(20)16(11)2)6-8-3-4-9(18)5-8;1-15(10,11)14-7-8-2-3-9(6-8)12-4-5-13-9;1-11-8(10)7-2-3-9(6-7)12-4-5-13-9;9-6-7-1-2-8(5-7)10-3-4-11-8;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-7(9)5-2-3-6(8)4-5;2*1-2-4-5-3-1;;/h9-10H,3-8H2,1-2H3;2*8-9,21H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;8H,2-7H2,1H3;7H,2-6H2,1H3;7,9H,1-6H2;3H,1-2H3,(H,9,12,13);5H,2-4H2,1H3;2*1-4H2;1H4;1H/t;9-,14+;9-,14-;;;;;;;;;;/m.01........../s1
• InChIKey: SRGWCQPSDYOKQA-MZXBTQRTSA-N
• XLogP: 3.62
• TPSA: 603.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 51
• Rotatable Bonds: 14
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2281.05
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride?

The IUPAC name of 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride (CID 159830940) is 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride.

What is the SMILES notation for 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride?

The canonical SMILES for 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride is C.C1CCOC1.C1CCOC1.COC(=O)C1CCC(=O)C1.COC(=O)C1CCC2(C1)OCCO2.CS(=O)(=O)OCC1CCC2(C1)OCCO2.Cl.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(=O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC3(C1)OCCO3)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@@H]1CC[C@@](C)(O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(C[C@H]1CC[C@@](C)(O)C1)c(=O)n2C.OCC1CCC2(C1)OCCO2.

What is the InChIKey of 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride?

The InChIKey is SRGWCQPSDYOKQA-MZXBTQRTSA-N. The full InChI is InChI=1S/C15H20N4O4.2C14H20N4O3.C13H16N4O3.C9H16O5S.C9H14O4.C8H14O3.C7H8N4O2.C7H10O3.2C4H8O.CH4.ClH/c1-17-9-16-12-11(17)13(20)19(14(21)18(12)2)8-10-3-4-15(7-10)22-5-6-23-15;2*1-14(21)5-4-9(6-14)7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20;1-15-7-14-11-10(15)12(19)17(13(20)16(11)2)6-8-3-4-9(18)5-8;1-15(10,11)14-7-8-2-3-9(6-8)12-4-5-13-9;1-11-8(10)7-2-3-9(6-7)12-4-5-13-9;9-6-7-1-2-8(5-7)10-3-4-11-8;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-7(9)5-2-3-6(8)4-5;2*1-2-4-5-3-1;;/h9-10H,3-8H2,1-2H3;2*8-9,21H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;8H,2-7H2,1H3;7H,2-6H2,1H3;7,9H,1-6H2;3H,1-2H3,(H,9,12,13);5H,2-4H2,1H3;2*1-4H2;1H4;1H/t;9-,14+;9-,14-;;;;;;;;;;/m.01........../s1.

What are the key properties of 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride?

3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride has a molecular weight of 2281.05 g/mol, XLogP of 3.62, 14 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-1-[(3-oxocyclopentyl)methyl]purine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethanol;1-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)-3,7-dimethylpurine-2,6-dione;1,4-dioxaspiro[4.4]nonan-8-ylmethyl methanesulfonate;1-[[(1R,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[(1S,3R)-3-hydroxy-3-methylcyclopentyl]methyl]-3,7-dimethylpurine-2,6-dione;methane;methyl 1,4-dioxaspiro[4.4]nonane-8-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;oxolane;hydrochloride is sourced from PubChem (CID 159830940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).