[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)

C94H112F6N30O18 — CID 159371196

About [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)

[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159371196) has the molecular formula C94H112F6N30O18 and a molecular weight of 2064.11 g/mol. Its IUPAC name is [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159371196
• Molecular Formula: C94H112F6N30O18
• Molecular Weight: 2064.11 g/mol
• Exact Mass: 2062.87
• IUPAC Name: [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2ncn(C)c(=O)c21.CC(C)(C)C(=O)OCn1c(=O)n(CCc2ccccc2)c(=O)c2c1ncn2Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28N4O4.C20H27N7O4.C15H19N7O2.C15H18N6O3.C14H18N6O.2C2HF3O2/c1-26(2,3)24(32)34-18-30-22-21(28(17-27-22)16-20-12-8-5-9-13-20)23(31)29(25(30)33)15-14-19-10-6-4-7-11-19;1-6-7-8-27-13-15(22-16(14(21)28)24(5)17(13)29)23-18(27)25-9-11-26(12-10-25)19(30)31-20(2,3)4;1-3-4-7-22-10-12(18-13(11(16)23)20(2)14(10)24)19-15(22)21-8-5-17-6-9-21;1-3-4-7-21-10-11(17-12(14(23)24)19(2)13(10)22)18-15(21)20-8-5-16-6-9-20;1-3-4-7-20-11-12(16-10-18(2)13(11)21)17-14(20)19-8-5-15-6-9-19;2*3-2(4,5)1(6)7/h4-13,17H,14-16,18H2,1-3H3;8-12H2,1-5H3,(H2,21,28);17H,5-9H2,1-2H3,(H2,16,23);16H,5-9H2,1-2H3,(H,23,24);10,15H,5-9H2,1-2H3;2*(H,6,7)
• InChIKey: ZQTKXCATYPGTTC-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 575.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.11
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid) (CID 159371196) is [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2ncn(C)c(=O)c21.CC(C)(C)C(=O)OCn1c(=O)n(CCc2ccccc2)c(=O)c2c1ncn2Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZQTKXCATYPGTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C20H27N7O4.C15H19N7O2.C15H18N6O3.C14H18N6O.2C2HF3O2/c1-26(2,3)24(32)34-18-30-22-21(28(17-27-22)16-20-12-8-5-9-13-20)23(31)29(25(30)33)15-14-19-10-6-4-7-11-19;1-6-7-8-27-13-15(22-16(14(21)28)24(5)17(13)29)23-18(27)25-9-11-26(12-10-25)19(30)31-20(2,3)4;1-3-4-7-22-10-12(18-13(11(16)23)20(2)14(10)24)19-15(22)21-8-5-17-6-9-21;1-3-4-7-21-10-11(17-12(14(23)24)19(2)13(10)22)18-15(21)20-8-5-16-6-9-20;1-3-4-7-20-11-12(16-10-18(2)13(11)21)17-14(20)19-8-5-15-6-9-19;2*3-2(4,5)1(6)7/h4-13,17H,14-16,18H2,1-3H3;8-12H2,1-5H3,(H2,21,28);17H,5-9H2,1-2H3,(H2,16,23);16H,5-9H2,1-2H3,(H,23,24);10,15H,5-9H2,1-2H3;2*(H,6,7).

What are the key properties of [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid)?

[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2064.11 g/mol, XLogP of 2.26, 18 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159371196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).