8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese

C109H110Cl5MnN23O20 — CID 172982900

About 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese

8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese (PubChem CID 172982900) has the molecular formula C109H110Cl5MnN23O20 and a molecular weight of 2295.43 g/mol. Its IUPAC name is 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese.

Molecular Properties

• Compound Name: 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese
• PubChem CID: 172982900
• Molecular Formula: C109H110Cl5MnN23O20
• Molecular Weight: 2295.43 g/mol
• Exact Mass: 2291.62
• IUPAC Name: 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese
• SMILES: Cn1c(/C(=N\O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(=O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(C(O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.O=[Mn]=O.ONCl.[2H]CC
• InChI: InChI=1S/C28H27ClN6O5.C28H28ClN5O5.C28H26ClN5O5.C23H21ClN6O2.C2H6.ClH2NO.Mn.2O/c1-28(2,3)40-27(38)35-17(14-18-19(29)12-9-13-20(18)35)15-34-25(36)22-24(33(5)26(34)37)30-23(32(22)4)21(31-39)16-10-7-6-8-11-16;2*1-28(2,3)39-27(38)34-17(14-18-19(29)12-9-13-20(18)34)15-33-25(36)21-23(32(5)26(33)37)30-24(31(21)4)22(35)16-10-7-6-8-11-16;1-28-19-21(27-20(28)18(25)13-7-4-3-5-8-13)29(2)23(32)30(22(19)31)12-14-11-15-16(24)9-6-10-17(15)26-14;1-2;1-2-3;;;/h6-14,39H,15H2,1-5H3;6-14,22,35H,15H2,1-5H3;6-14H,15H2,1-5H3;3-11,18,26H,12,25H2,1-2H3;1-2H3;2-3H;;;/b31-21-;;;;;;;;/i;;;;1D
• InChIKey: ZOISEMMTSLFDBU-CEYGMBCRSA-N
• XLogP: 15.73
• TPSA: 519.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2295.43
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese?

The IUPAC name of 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese (CID 172982900) is 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese.

What is the SMILES notation for 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese?

The canonical SMILES for 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese is Cn1c(/C(=N\O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(=O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(C(O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.O=[Mn]=O.ONCl.[2H]CC.

What is the InChIKey of 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese?

The InChIKey is ZOISEMMTSLFDBU-CEYGMBCRSA-N. The full InChI is InChI=1S/C28H27ClN6O5.C28H28ClN5O5.C28H26ClN5O5.C23H21ClN6O2.C2H6.ClH2NO.Mn.2O/c1-28(2,3)40-27(38)35-17(14-18-19(29)12-9-13-20(18)35)15-34-25(36)22-24(33(5)26(34)37)30-23(32(22)4)21(31-39)16-10-7-6-8-11-16;2*1-28(2,3)39-27(38)34-17(14-18-19(29)12-9-13-20(18)34)15-33-25(36)21-23(32(5)26(33)37)30-24(31(21)4)22(35)16-10-7-6-8-11-16;1-28-19-21(27-20(28)18(25)13-7-4-3-5-8-13)29(2)23(32)30(22(19)31)12-14-11-15-16(24)9-6-10-17(15)26-14;1-2;1-2-3;;;/h6-14,39H,15H2,1-5H3;6-14,22,35H,15H2,1-5H3;6-14H,15H2,1-5H3;3-11,18,26H,12,25H2,1-2H3;1-2H3;2-3H;;;/b31-21-;;;;;;;;/i;;;;1D;;;;.

What are the key properties of 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese?

8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese has a molecular weight of 2295.43 g/mol, XLogP of 15.73, 16 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[amino(phenyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-benzoyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;deuterioethane;dioxomanganese is sourced from PubChem (CID 172982900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).