(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

C100H108Cl5F3N28O22 — CID 162094741

About (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 162094741) has the molecular formula C100H108Cl5F3N28O22 and a molecular weight of 2288.40 g/mol. Its IUPAC name is (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 162094741
• Molecular Formula: C100H108Cl5F3N28O22
• Molecular Weight: 2288.40 g/mol
• Exact Mass: 2284.66
• IUPAC Name: (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(Cl)n2-c1ccccc1Cl.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2[nH]cnc21.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2c1ncn2-c1ccccc1Cl.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2c1ncn2Cc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H25ClN6O4.C19H22N4O4.C18H19ClN4O4.C16H17ClN6O2.C12H8Cl2N4O2.C12H16N4O4.C2HF3O2/c1-21(2,3)32-20(31)27-11-9-26(10-12-27)18-23-16-15(17(29)24-19(30)25(16)4)28(18)14-8-6-5-7-13(14)22;1-19(2,3)17(25)27-12-23-16(24)14-15(21(4)18(23)26)20-11-22(14)10-13-8-6-5-7-9-13;1-18(2,3)16(25)27-10-23-15(24)13-14(21(4)17(23)26)20-9-22(13)12-8-6-5-7-11(12)19;1-21-13-12(14(24)20-16(21)25)23(11-5-3-2-4-10(11)17)15(19-13)22-8-6-18-7-9-22;1-17-9-8(10(19)16-12(17)20)18(11(14)15-9)7-5-3-2-4-6(7)13;1-12(2,3)10(18)20-6-16-9(17)7-8(14-5-13-7)15(4)11(16)19;3-2(4,5)1(6)7/h5-8H,9-12H2,1-4H3,(H,24,29,30);5-9,11H,10,12H2,1-4H3;5-9H,10H2,1-4H3;2-5,18H,6-9H2,1H3,(H,20,24,25);2-5H,1H3,(H,16,19,20);5H,6H2,1-4H3,(H,13,14);(H,6,7)
• InChIKey: MIVNNIXEVFSOIZ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 578.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 14
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2288.40
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (CID 162094741) is (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is Cn1c(=O)[nH]c(=O)c2c1nc(Cl)n2-c1ccccc1Cl.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2-c1ccccc1Cl.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2[nH]cnc21.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2c1ncn2-c1ccccc1Cl.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2c1ncn2Cc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is MIVNNIXEVFSOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O4.C19H22N4O4.C18H19ClN4O4.C16H17ClN6O2.C12H8Cl2N4O2.C12H16N4O4.C2HF3O2/c1-21(2,3)32-20(31)27-11-9-26(10-12-27)18-23-16-15(17(29)24-19(30)25(16)4)28(18)14-8-6-5-7-13(14)22;1-19(2,3)17(25)27-12-23-16(24)14-15(21(4)18(23)26)20-11-22(14)10-13-8-6-5-7-9-13;1-18(2,3)16(25)27-10-23-15(24)13-14(21(4)17(23)26)20-9-22(13)12-8-6-5-7-11(12)19;1-21-13-12(14(24)20-16(21)25)23(11-5-3-2-4-10(11)17)15(19-13)22-8-6-18-7-9-22;1-17-9-8(10(19)16-12(17)20)18(11(14)15-9)7-5-3-2-4-6(7)13;1-12(2,3)10(18)20-6-16-9(17)7-8(14-5-13-7)15(4)11(16)19;3-2(4,5)1(6)7/h5-8H,9-12H2,1-4H3,(H,24,29,30);5-9,11H,10,12H2,1-4H3;5-9H,10H2,1-4H3;2-5,18H,6-9H2,1H3,(H,20,24,25);2-5H,1H3,(H,16,19,20);5H,6H2,1-4H3,(H,13,14);(H,6,7).

What are the key properties of (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 2288.40 g/mol, XLogP of 8.50, 14 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162094741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).