tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride

C116H130Cl2N24O22 — CID 159290857

About tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride

tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride (PubChem CID 159290857) has the molecular formula C116H130Cl2N24O22 and a molecular weight of 2283.37 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride
• PubChem CID: 159290857
• Molecular Formula: C116H130Cl2N24O22
• Molecular Weight: 2283.37 g/mol
• Exact Mass: 2280.92
• IUPAC Name: tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride
• SMILES: CC#CCn1c(Cl)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)OCC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)OCC.CCOC(=O)Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1.CCOC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1ncn2Cc1ccccc1.Cl
• InChI: InChI=1S/C30H38N6O6.C25H30N6O4.C24H24N4O4.C21H21ClN4O4.C16H16N4O4.ClH/c1-6-8-15-34-24-25(31-27(34)32-17-19-33(20-18-32)29(40)42-30(3,4)5)36(21-23(37)41-7-2)28(39)35(26(24)38)16-14-22-12-10-9-11-13-22;1-3-5-14-29-21-22(27-24(29)28-16-12-26-13-17-28)31(18-20(32)35-4-2)25(34)30(23(21)33)15-11-19-9-7-6-8-10-19;1-2-32-20(29)16-28-22-21(26(17-25-22)15-19-11-7-4-8-12-19)23(30)27(24(28)31)14-13-18-9-5-3-6-10-18;1-3-5-12-24-17-18(23-20(24)22)26(14-16(27)30-4-2)21(29)25(19(17)28)13-11-15-9-7-6-8-10-15;1-2-24-12(21)9-20-14-13(15(22)18-16(20)23)19(10-17-14)8-11-6-4-3-5-7-11;/h9-13H,7,14-21H2,1-5H3;6-10,26H,4,11-18H2,1-2H3;3-12,17H,2,13-16H2,1H3;6-10H,4,11-14H2,1-2H3;3-7,10H,2,8-9H2,1H3,(H,18,22,23);1H
• InChIKey: MWPKKUFORCFRPR-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 499.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 36
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.37
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

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 tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride?

The IUPAC name of tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride (CID 159290857) is tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride.

What is the SMILES notation for tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride?

The canonical SMILES for tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride is CC#CCn1c(Cl)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)OCC.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)OCC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)OCC.CCOC(=O)Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1.CCOC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1ncn2Cc1ccccc1.Cl.

What is the InChIKey of tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride?

The InChIKey is MWPKKUFORCFRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6.C25H30N6O4.C24H24N4O4.C21H21ClN4O4.C16H16N4O4.ClH/c1-6-8-15-34-24-25(31-27(34)32-17-19-33(20-18-32)29(40)42-30(3,4)5)36(21-23(37)41-7-2)28(39)35(26(24)38)16-14-22-12-10-9-11-13-22;1-3-5-14-29-21-22(27-24(29)28-16-12-26-13-17-28)31(18-20(32)35-4-2)25(34)30(23(21)33)15-11-19-9-7-6-8-10-19;1-2-32-20(29)16-28-22-21(26(17-25-22)15-19-11-7-4-8-12-19)23(30)27(24(28)31)14-13-18-9-5-3-6-10-18;1-3-5-12-24-17-18(23-20(24)22)26(14-16(27)30-4-2)21(29)25(19(17)28)13-11-15-9-7-6-8-10-15;1-2-24-12(21)9-20-14-13(15(22)18-16(20)23)19(10-17-14)8-11-6-4-3-5-7-11;/h9-13H,7,14-21H2,1-5H3;6-10,26H,4,11-18H2,1-2H3;3-12,17H,2,13-16H2,1H3;6-10H,4,11-14H2,1-2H3;3-7,10H,2,8-9H2,1H3,(H,18,22,23);1H.

What are the key properties of tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride?

tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride has a molecular weight of 2283.37 g/mol, XLogP of 7.82, 36 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-but-2-ynyl-3-(2-ethoxy-2-oxoethyl)-2,6-dioxo-1-(2-phenylethyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-benzyl-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-(7-benzyl-2,6-dioxopurin-3-yl)acetate;ethyl 2-[7-but-2-ynyl-8-chloro-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetate;ethyl 2-[7-but-2-ynyl-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 159290857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).