(7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

C76H85ClF3N19O17 — CID 158868880

About (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

(7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 158868880) has the molecular formula C76H85ClF3N19O17 and a molecular weight of 1629.08 g/mol. Its IUPAC name is (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 158868880
• Molecular Formula: C76H85ClF3N19O17
• Molecular Weight: 1629.08 g/mol
• Exact Mass: 1627.60
• IUPAC Name: (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(=O)OCn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1.Cn1c(=O)c2[nH]cnc2n(COC(=O)C(C)(C)C)c1=O.Cn1c(=O)c2c(ncn2Cc2ccccc2)n(COC(=O)C(C)(C)C)c1=O.NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26ClN7O3.C19H22N4O4.C18H20N4O4.C12H16N4O4.C2HF3O2/c26-18-8-4-5-9-19(18)33-21-22(29-24(33)30-14-11-28-12-15-30)32(16-20(27)34)25(36)31(23(21)35)13-10-17-6-2-1-3-7-17;1-19(2,3)17(25)27-12-23-15-14(16(24)21(4)18(23)26)22(11-20-15)10-13-8-6-5-7-9-13;1-18(2,3)16(24)26-11-22-14-13(15(23)20-17(22)25)21(10-19-14)9-12-7-5-4-6-8-12;1-12(2,3)10(18)20-6-16-8-7(13-5-14-8)9(17)15(4)11(16)19;3-2(4,5)1(6)7/h1-9,28H,10-16H2,(H2,27,34);5-9,11H,10,12H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,20,23,25);5H,6H2,1-4H3,(H,13,14);(H,6,7)
• InChIKey: YDPHQDOJXNKTOR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 443.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1629.08
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (CID 158868880) is (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is CC(C)(C)C(=O)OCn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1.Cn1c(=O)c2[nH]cnc2n(COC(=O)C(C)(C)C)c1=O.Cn1c(=O)c2c(ncn2Cc2ccccc2)n(COC(=O)C(C)(C)C)c1=O.NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is YDPHQDOJXNKTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O3.C19H22N4O4.C18H20N4O4.C12H16N4O4.C2HF3O2/c26-18-8-4-5-9-19(18)33-21-22(29-24(33)30-14-11-28-12-15-30)32(16-20(27)34)25(36)31(23(21)35)13-10-17-6-2-1-3-7-17;1-19(2,3)17(25)27-12-23-15-14(16(24)21(4)18(23)26)22(11-20-15)10-13-8-6-5-7-9-13;1-18(2,3)16(24)26-11-22-14-13(15(23)20-17(22)25)21(10-19-14)9-12-7-5-4-6-8-12;1-12(2,3)10(18)20-6-16-8-7(13-5-14-8)9(17)15(4)11(16)19;3-2(4,5)1(6)7/h1-9,28H,10-16H2,(H2,27,34);5-9,11H,10,12H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,20,23,25);5H,6H2,1-4H3,(H,13,14);(H,6,7).

What are the key properties of (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

(7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1629.08 g/mol, XLogP of 4.72, 17 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (7-benzyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;(7-benzyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetamide;(1-methyl-2,6-dioxo-7H-purin-3-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158868880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).