8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate

C85H103Cl3N18O19 — CID 157464482

About 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate

8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate (PubChem CID 157464482) has the molecular formula C85H103Cl3N18O19 and a molecular weight of 1787.22 g/mol. Its IUPAC name is 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate.

Molecular Properties

• Compound Name: 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate
• PubChem CID: 157464482
• Molecular Formula: C85H103Cl3N18O19
• Molecular Weight: 1787.22 g/mol
• Exact Mass: 1784.67
• IUPAC Name: 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate
• SMILES: CCOC(C)=O.Cn1c(C(CO)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
• InChI: InChI=1S/C35H41ClN6O7.C28H35ClN6O7.C18H19ClN6O3.C4H8O2/c1-34(2,3)48-31(44)37-25(20-47-19-21-13-10-9-11-14-21)28-38-29-27(39(28)7)30(43)41(32(45)40(29)8)18-22-17-23-24(36)15-12-16-26(23)42(22)33(46)49-35(4,5)6;1-27(2,3)41-24(38)30-18(14-36)21-31-22-20(32(21)7)23(37)34(25(39)33(22)8)13-15-12-16-17(29)10-9-11-19(16)35(15)26(40)42-28(4,5)6;1-23-14-16(22-15(23)12(20)8-26)24(2)18(28)25(17(14)27)7-9-6-10-11(19)4-3-5-13(10)21-9;1-3-6-4(2)5/h9-17,25H,18-20H2,1-8H3,(H,37,44);9-12,18,36H,13-14H2,1-8H3,(H,30,38);3-6,12,21,26H,7-8,20H2,1-2H3;3H2,1-2H3
• InChIKey: BUHQYRLSILCQIV-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 442.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.22
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate?

The IUPAC name of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate (CID 157464482) is 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate.

What is the SMILES notation for 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate?

The canonical SMILES for 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate is CCOC(C)=O.Cn1c(C(CO)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.

What is the InChIKey of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate?

The InChIKey is BUHQYRLSILCQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O7.C28H35ClN6O7.C18H19ClN6O3.C4H8O2/c1-34(2,3)48-31(44)37-25(20-47-19-21-13-10-9-11-14-21)28-38-29-27(39(28)7)30(43)41(32(45)40(29)8)18-22-17-23-24(36)15-12-16-26(23)42(22)33(46)49-35(4,5)6;1-27(2,3)41-24(38)30-18(14-36)21-31-22-20(32(21)7)23(37)34(25(39)33(22)8)13-15-12-16-17(29)10-9-11-19(16)35(15)26(40)42-28(4,5)6;1-23-14-16(22-15(23)12(20)8-26)24(2)18(28)25(17(14)27)7-9-6-10-11(19)4-3-5-13(10)21-9;1-3-6-4(2)5/h9-17,25H,18-20H2,1-8H3,(H,37,44);9-12,18,36H,13-14H2,1-8H3,(H,30,38);3-6,12,21,26H,7-8,20H2,1-2H3;3H2,1-2H3.

What are the key properties of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate?

8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate has a molecular weight of 1787.22 g/mol, XLogP of 10.27, 18 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;ethyl acetate is sourced from PubChem (CID 157464482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).