bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol

C124H158F10N40O16 — CID 161368404

About bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol (PubChem CID 161368404) has the molecular formula C124H158F10N40O16 and a molecular weight of 2654.87 g/mol. Its IUPAC name is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol
• PubChem CID: 161368404
• Molecular Formula: C124H158F10N40O16
• Molecular Weight: 2654.87 g/mol
• Exact Mass: 2653.26
• IUPAC Name: bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol
• SMILES: CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1cc(C(F)(F)F)c2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1.Cc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1
• InChI: InChI=1S/C26H33F3N8O3.C25H31F3N8O4.C25H34N8O3.2C24H30F2N8O3/c1-13(2)36(7-5-4-6-18-34-16-9-14(3)8-15(19(16)35-18)26(27,28)29)10-17-21(38)22(39)25(40-17)37-12-33-20-23(30)31-11-32-24(20)37;1-13(2)35(8-4-3-5-18-33-15-7-6-14(9-16(15)34-18)40-25(26,27)28)10-17-20(37)21(38)24(39-17)36-12-32-19-22(29)30-11-31-23(19)36;1-14(2)32(9-5-4-6-19-30-16-8-7-15(3)10-17(16)31-19)11-18-21(34)22(35)25(36-18)33-13-29-20-23(26)27-12-28-24(20)33;2*1-12(2)33(6-4-3-5-17-31-15-8-13(25)7-14(26)18(15)32-17)9-16-20(35)21(36)24(37-16)34-11-30-19-22(27)28-10-29-23(19)34/h8-9,11-13,17,21-22,25,38-39H,4-7,10H2,1-3H3,(H,34,35)(H2,30,31,32);6-7,9,11-13,17,20-21,24,37-38H,3-5,8,10H2,1-2H3,(H,33,34)(H2,29,30,31);7-8,10,12-14,18,21-22,25,34-35H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28);2*7-8,10-12,16,20-21,24,35-36H,3-6,9H2,1-2H3,(H,31,32)(H2,27,28,29)/t17-,21-,22-,25-;17-,20-,21-,24-;18-,21-,22-,25-;2*16-,20-,21-,24-/m11111/s1
• InChIKey: VQDALQZQZKDLAI-NELPPBLISA-N
• XLogP: 11.28
• TPSA: 765.38 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 51
• Rotatable Bonds: 46
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2654.87
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

The IUPAC name of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol (CID 161368404) is bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol.

What is the SMILES notation for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

The canonical SMILES for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol is CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1cc(C(F)(F)F)c2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1.Cc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1.

What is the InChIKey of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

The InChIKey is VQDALQZQZKDLAI-NELPPBLISA-N. The full InChI is InChI=1S/C26H33F3N8O3.C25H31F3N8O4.C25H34N8O3.2C24H30F2N8O3/c1-13(2)36(7-5-4-6-18-34-16-9-14(3)8-15(19(16)35-18)26(27,28)29)10-17-21(38)22(39)25(40-17)37-12-33-20-23(30)31-11-32-24(20)37;1-13(2)35(8-4-3-5-18-33-15-7-6-14(9-16(15)34-18)40-25(26,27)28)10-17-20(37)21(38)24(39-17)36-12-32-19-22(29)30-11-31-23(19)36;1-14(2)32(9-5-4-6-19-30-16-8-7-15(3)10-17(16)31-19)11-18-21(34)22(35)25(36-18)33-13-29-20-23(26)27-12-28-24(20)33;2*1-12(2)33(6-4-3-5-17-31-15-8-13(25)7-14(26)18(15)32-17)9-16-20(35)21(36)24(37-16)34-11-30-19-22(27)28-10-29-23(19)34/h8-9,11-13,17,21-22,25,38-39H,4-7,10H2,1-3H3,(H,34,35)(H2,30,31,32);6-7,9,11-13,17,20-21,24,37-38H,3-5,8,10H2,1-2H3,(H,33,34)(H2,29,30,31);7-8,10,12-14,18,21-22,25,34-35H,4-6,9,11H2,1-3H3,(H,30,31)(H2,26,27,28);2*7-8,10-12,16,20-21,24,35-36H,3-6,9H2,1-2H3,(H,31,32)(H2,27,28,29)/t17-,21-,22-,25-;17-,20-,21-,24-;18-,21-,22-,25-;2*16-,20-,21-,24-/m11111/s1.

What are the key properties of bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 2654.87 g/mol, XLogP of 11.28, 46 rotatable bonds, 20 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 161368404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).