2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol

C132H157N50O21+ — CID 159920695

About 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol

2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol (PubChem CID 159920695) has the molecular formula C132H157N50O21+ and a molecular weight of 2780.04 g/mol. Its IUPAC name is 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol
• PubChem CID: 159920695
• Molecular Formula: C132H157N50O21+
• Molecular Weight: 2780.04 g/mol
• Exact Mass: 2778.27
• IUPAC Name: 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol
• SMILES: Cc1ncnc2c1ncn2C1OC(CNCC[n+]2cc[nH]c2)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2cnc3ccccc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2cnc3ccncc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2ncc3ccccc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2nnc3ccccc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCc2ccccn2)C(O)C1O.Cc1nn(CCNCC2OC(n3cnc4c(C)ncnc43)C(O)C2O)c2ccccc12
• InChI: InChI=1S/C21H25N7O3.2C20H23N7O3.2C19H22N8O3.C17H20N6O3.C16H21N7O3/c1-12-14-5-3-4-6-15(14)28(26-12)8-7-22-9-16-18(29)19(30)21(31-16)27-11-25-17-13(2)23-10-24-20(17)27;1-12-16-19(23-9-22-12)27(11-25-16)20-18(29)17(28)15(30-20)8-21-6-7-26-10-24-13-4-2-3-5-14(13)26;1-12-16-19(23-10-22-12)26(11-24-16)20-18(29)17(28)15(30-20)9-21-6-7-27-14-5-3-2-4-13(14)8-25-27;1-11-15-18(23-8-22-11)27(10-25-15)19-17(29)16(28)14(30-19)7-21-4-5-26-9-24-12-2-3-20-6-13(12)26;1-11-15-18(22-9-21-11)26(10-23-15)19-17(29)16(28)14(30-19)8-20-6-7-27-13-5-3-2-4-12(13)24-25-27;1-10-13-16(21-8-20-10)23(9-22-13)17-15(25)14(24)12(26-17)7-18-6-11-4-2-3-5-19-11;1-10-12-15(20-7-19-10)23(9-21-12)16-14(25)13(24)11(26-16)6-17-2-4-22-5-3-18-8-22/h3-6,10-11,16,18-19,21-22,29-30H,7-9H2,1-2H3;2-5,9-11,15,17-18,20-21,28-29H,6-8H2,1H3;2-5,8,10-11,15,17-18,20-21,28-29H,6-7,9H2,1H3;2-3,6,8-10,14,16-17,19,21,28-29H,4-5,7H2,1H3;2-5,9-10,14,16-17,19-20,28-29H,6-8H2,1H3;2-5,8-9,12,14-15,17-18,24-25H,6-7H2,1H3;3,5,7-9,11,13-14,16-17,24-25H,2,4,6H2,1H3/p+1
• InChIKey: XUOJIKKSUYMOJI-UHFFFAOYSA-O
• XLogP: -0.34
• TPSA: 884.68 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 69
• Rotatable Bonds: 41
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2780.04
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	69

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol?

The IUPAC name of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol (CID 159920695) is 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol.

What is the SMILES notation for 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol?

The canonical SMILES for 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol is Cc1ncnc2c1ncn2C1OC(CNCC[n+]2cc[nH]c2)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2cnc3ccccc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2cnc3ccncc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2ncc3ccccc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCCn2nnc3ccccc32)C(O)C1O.Cc1ncnc2c1ncn2C1OC(CNCc2ccccn2)C(O)C1O.Cc1nn(CCNCC2OC(n3cnc4c(C)ncnc43)C(O)C2O)c2ccccc12.

What is the InChIKey of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol?

The InChIKey is XUOJIKKSUYMOJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N7O3.2C20H23N7O3.2C19H22N8O3.C17H20N6O3.C16H21N7O3/c1-12-14-5-3-4-6-15(14)28(26-12)8-7-22-9-16-18(29)19(30)21(31-16)27-11-25-17-13(2)23-10-24-20(17)27;1-12-16-19(23-9-22-12)27(11-25-16)20-18(29)17(28)15(30-20)8-21-6-7-26-10-24-13-4-2-3-5-14(13)26;1-12-16-19(23-10-22-12)26(11-24-16)20-18(29)17(28)15(30-20)9-21-6-7-27-14-5-3-2-4-13(14)8-25-27;1-11-15-18(23-8-22-11)27(10-25-15)19-17(29)16(28)14(30-19)7-21-4-5-26-9-24-12-2-3-20-6-13(12)26;1-11-15-18(22-9-21-11)26(10-23-15)19-17(29)16(28)14(30-19)8-20-6-7-27-13-5-3-2-4-12(13)24-25-27;1-10-13-16(21-8-20-10)23(9-22-13)17-15(25)14(24)12(26-17)7-18-6-11-4-2-3-5-19-11;1-10-12-15(20-7-19-10)23(9-21-12)16-14(25)13(24)11(26-16)6-17-2-4-22-5-3-18-8-22/h3-6,10-11,16,18-19,21-22,29-30H,7-9H2,1-2H3;2-5,9-11,15,17-18,20-21,28-29H,6-8H2,1H3;2-5,8,10-11,15,17-18,20-21,28-29H,6-7,9H2,1H3;2-3,6,8-10,14,16-17,19,21,28-29H,4-5,7H2,1H3;2-5,9-10,14,16-17,19-20,28-29H,6-8H2,1H3;2-5,8-9,12,14-15,17-18,24-25H,6-7H2,1H3;3,5,7-9,11,13-14,16-17,24-25H,2,4,6H2,1H3/p+1.

What are the key properties of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol?

2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol has a molecular weight of 2780.04 g/mol, XLogP of -0.34, 41 rotatable bonds, 22 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(benzotriazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-imidazo[4,5-c]pyridin-3-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(1H-imidazol-3-ium-3-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[(2-indazol-1-ylethylamino)methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylindazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolane-3,4-diol is sourced from PubChem (CID 159920695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).