[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-but-2-ynyl-2-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride

C141H164Cl3F3N30O20 — CID 157065058

About [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-but-2-ynyl-2-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride

[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-but-2-ynyl-2-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 157065058) has the molecular formula C141H164Cl3F3N30O20 and a molecular weight of 2762.41 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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride.

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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 157065058
• Molecular Formula: C141H164Cl3F3N30O20
• Molecular Weight: 2762.41 g/mol
• Exact Mass: 2759.18
• 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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: CC#CCn1c(Cl)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2COC(=O)C(C)(C)C.CC#CCn1c(N2CCCCC2)nc2nc(OC)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2ncn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2[nH]c(=O)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(CCc3ccccc3)c(=O)c21.CC(C)(C)C(=O)OCn1c(=O)n(CCc2ccccc2)c(=O)c2c1ncn2Cc1ccccc1.Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31ClN6O3.C26H32N6O4.C26H28N4O4.C23H25ClN4O4.C23H27N5O2.C15H19N5O.C2HF3O2.ClH/c1-5-6-13-32-20-21(28-23(27)33(22(20)34)14-12-19-10-8-7-9-11-19)29-24(32)30-15-17-31(18-16-30)25(35)36-26(2,3)4;1-5-6-13-31-20-21(28-24(34)32(22(20)33)14-12-19-10-8-7-9-11-19)27-23(31)29-15-17-30(18-16-29)25(35)36-26(2,3)4;1-26(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;1-5-6-13-26-17-18(25-21(26)24)28(15-32-20(30)23(2,3)4)22(31)27(19(17)29)14-12-16-10-8-7-9-11-16;1-3-4-16-27-19-20(24-22(27)26-14-9-6-10-15-26)25-23(30-2)28(21(19)29)17-13-18-11-7-5-8-12-18;1-3-4-10-20-12-13(16-11-18(2)14(12)21)17-15(20)19-8-6-5-7-9-19;3-2(4,5)1(6)7;/h7-11H,12-18H2,1-4H3;7-11H,12-18H2,1-4H3,(H,28,34);4-13,17H,14-16,18H2,1-3H3;7-11H,12-15H2,1-4H3;5,7-8,11-12H,6,9-10,13-17H2,1-2H3;11H,5-10H2,1-2H3;(H,6,7);1H
• InChIKey: IXDYCMJFBWXXNS-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 525.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 46
• Rotatable Bonds: 31
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2762.41
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?

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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride (CID 157065058) is [7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-but-2-ynyl-2-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride.

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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?

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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride is CC#CCn1c(Cl)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2COC(=O)C(C)(C)C.CC#CCn1c(N2CCCCC2)nc2nc(OC)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2ncn(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2[nH]c(=O)n(CCc3ccccc3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(CCc3ccccc3)c(=O)c21.CC(C)(C)C(=O)OCn1c(=O)n(CCc2ccccc2)c(=O)c2c1ncn2Cc1ccccc1.Cl.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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is IXDYCMJFBWXXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3.C26H32N6O4.C26H28N4O4.C23H25ClN4O4.C23H27N5O2.C15H19N5O.C2HF3O2.ClH/c1-5-6-13-32-20-21(28-23(27)33(22(20)34)14-12-19-10-8-7-9-11-19)29-24(32)30-15-17-31(18-16-30)25(35)36-26(2,3)4;1-5-6-13-31-20-21(28-24(34)32(22(20)33)14-12-19-10-8-7-9-11-19)27-23(31)29-15-17-30(18-16-29)25(35)36-26(2,3)4;1-26(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;1-5-6-13-26-17-18(25-21(26)24)28(15-32-20(30)23(2,3)4)22(31)27(19(17)29)14-12-16-10-8-7-9-11-16;1-3-4-16-27-19-20(24-22(27)26-14-9-6-10-15-26)25-23(30-2)28(21(19)29)17-13-18-11-7-5-8-12-18;1-3-4-10-20-12-13(16-11-18(2)14(12)21)17-15(20)19-8-6-5-7-9-19;3-2(4,5)1(6)7;/h7-11H,12-18H2,1-4H3;7-11H,12-18H2,1-4H3,(H,28,34);4-13,17H,14-16,18H2,1-3H3;7-11H,12-15H2,1-4H3;5,7-8,11-12H,6,9-10,13-17H2,1-2H3;11H,5-10H2,1-2H3;(H,6,7);1H.

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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride?

[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-but-2-ynyl-2-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 2762.41 g/mol, XLogP of 16.86, 31 rotatable bonds, 2 hydrogen bond donors, and 46 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-chloro-6-oxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-3H-purin-8-yl]piperazine-1-carboxylate;[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]methyl 2,2-dimethylpropanoate;7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 157065058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).