8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid

C97H77N33O13S6 — CID 158966773

About 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid

8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid (PubChem CID 158966773) has the molecular formula C97H77N33O13S6 and a molecular weight of 2105.30 g/mol. Its IUPAC name is 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 158966773
• Molecular Formula: C97H77N33O13S6
• Molecular Weight: 2105.30 g/mol
• Exact Mass: 2103.47
• IUPAC Name: 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
• SMILES: Cc1nnc(Cn2c(Sc3nc4ccccc4[nH]3)nc3c2c(=O)[nH]c(=O)n3C)o1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(C(=O)O)cc3[nH]1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(N)cc3[nH]1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ncccc3[nH]1)n2Cc1ccccc1
• InChI: InChI=1S/C21H16N6O4S.C20H17N7O2S.C20H15N5O2S2.C19H15N7O2S.C17H14N8O3S/c1-26-16-15(17(28)25-20(26)31)27(10-11-5-3-2-4-6-11)21(24-16)32-19-22-13-8-7-12(18(29)30)9-14(13)23-19;1-26-16-15(17(28)25-19(26)29)27(10-11-5-3-2-4-6-11)20(24-16)30-18-22-13-8-7-12(21)9-14(13)23-18;1-24-16-15(17(26)23-18(24)27)25(11-12-7-3-2-4-8-12)19(22-16)29-20-21-13-9-5-6-10-14(13)28-20;1-25-15-13(16(27)24-18(25)28)26(10-11-6-3-2-4-7-11)19(23-15)29-17-21-12-8-5-9-20-14(12)22-17;1-8-22-23-11(28-8)7-25-12-13(24(2)16(27)21-14(12)26)20-17(25)29-15-18-9-5-3-4-6-10(9)19-15/h2-9H,10H2,1H3,(H,22,23)(H,29,30)(H,25,28,31);2-9H,10,21H2,1H3,(H,22,23)(H,25,28,29);2-10H,11H2,1H3,(H,23,26,27);2-9H,10H2,1H3,(H,20,21,22)(H,24,27,28);3-6H,7H2,1-2H3,(H,18,19)(H,21,26,27)
• InChIKey: JNHNIWCZBKFOBL-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 606.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 42
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.30
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid (CID 158966773) is 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid is Cc1nnc(Cn2c(Sc3nc4ccccc4[nH]3)nc3c2c(=O)[nH]c(=O)n3C)o1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(C(=O)O)cc3[nH]1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(N)cc3[nH]1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3s1)n2Cc1ccccc1.Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ncccc3[nH]1)n2Cc1ccccc1.

What is the InChIKey of 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?

The InChIKey is JNHNIWCZBKFOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4S.C20H17N7O2S.C20H15N5O2S2.C19H15N7O2S.C17H14N8O3S/c1-26-16-15(17(28)25-20(26)31)27(10-11-5-3-2-4-6-11)21(24-16)32-19-22-13-8-7-12(18(29)30)9-14(13)23-19;1-26-16-15(17(28)25-19(26)29)27(10-11-5-3-2-4-6-11)20(24-16)30-18-22-13-8-7-12(21)9-14(13)23-18;1-24-16-15(17(26)23-18(24)27)25(11-12-7-3-2-4-8-12)19(22-16)29-20-21-13-9-5-6-10-14(13)28-20;1-25-15-13(16(27)24-18(25)28)26(10-11-6-3-2-4-7-11)19(23-15)29-17-21-12-8-5-9-20-14(12)22-17;1-8-22-23-11(28-8)7-25-12-13(24(2)16(27)21-14(12)26)20-17(25)29-15-18-9-5-3-4-6-10(9)19-15/h2-9H,10H2,1H3,(H,22,23)(H,29,30)(H,25,28,31);2-9H,10,21H2,1H3,(H,22,23)(H,25,28,29);2-10H,11H2,1H3,(H,23,26,27);2-9H,10H2,1H3,(H,20,21,22)(H,24,27,28);3-6H,7H2,1-2H3,(H,18,19)(H,21,26,27).

What are the key properties of 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?

8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid has a molecular weight of 2105.30 g/mol, XLogP of 10.60, 21 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-7-benzyl-3-methylpurine-2,6-dione;8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione;8-(1,3-benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione;7-benzyl-8-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3-methylpurine-2,6-dione;2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158966773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).