[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide

C90H130N24O12+2 — CID 158914440

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide (PubChem CID 158914440) has the molecular formula C90H130N24O12+2 and a molecular weight of 1740.19 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide
• PubChem CID: 158914440
• Molecular Formula: C90H130N24O12+2
• Molecular Weight: 1740.19 g/mol
• Exact Mass: 1739.03
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide
• SMILES: CC(C)[NH+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CC(C)[NH+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)CO)cc3[nH]2)C1.CC(C)[NH+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)CO)cc3[nH]2)C1.[OH-]
• InChI: InChI=1S/2C30H42N8O4.C30H42N8O3.H2O/c2*1-16(2)37(12-22-25(40)26(41)29(42-22)38-15-34-24-27(31)32-14-33-28(24)38)19-9-17(10-19)5-8-23-35-20-7-6-18(11-21(20)36-23)30(3,4)13-39;1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23;/h2*6-7,11,14-17,19,22,25-26,29,39-41H,5,8-10,12-13H2,1-4H3,(H,35,36)(H2,31,32,33);7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33);1H2/p+2/t3*17?,19?,22-,25-,26-,29-;/m111./s1
• InChIKey: KHBBVWQJBCEMML-YQDZMHKPSA-P
• XLogP: 3.49
• TPSA: 527.75 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.19
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide (CID 158914440) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide is CC(C)[NH+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CC(C)[NH+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)CO)cc3[nH]2)C1.CC(C)[NH+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)CO)cc3[nH]2)C1.[OH-].

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide?

The InChIKey is KHBBVWQJBCEMML-YQDZMHKPSA-P. The full InChI is InChI=1S/2C30H42N8O4.C30H42N8O3.H2O/c2*1-16(2)37(12-22-25(40)26(41)29(42-22)38-15-34-24-27(31)32-14-33-28(24)38)19-9-17(10-19)5-8-23-35-20-7-6-18(11-21(20)36-23)30(3,4)13-39;1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23;/h2*6-7,11,14-17,19,22,25-26,29,39-41H,5,8-10,12-13H2,1-4H3,(H,35,36)(H2,31,32,33);7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33);1H2/p+2/t3*17?,19?,22-,25-,26-,29-;/m111./s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide has a molecular weight of 1740.19 g/mol, XLogP of 3.49, 28 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide is sourced from PubChem (CID 158914440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).