(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol

C127H160Cl5F4N35O16 — CID 158253812

About (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol (PubChem CID 158253812) has the molecular formula C127H160Cl5F4N35O16 and a molecular weight of 2686.16 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol
• PubChem CID: 158253812
• Molecular Formula: C127H160Cl5F4N35O16
• Molecular Weight: 2686.16 g/mol
• Exact Mass: 2682.12
• IUPAC Name: (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol
• SMILES: CC(C)N(CCCCc1nc2c(Cl)cc(Cl)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(Cl)cc(Cl)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2cc(Cl)c(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[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)ccnc32)[C@H](O)[C@@H]1O.Cc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1
• InChI: InChI=1S/C26H32F3N7O4.C26H35N7O3.2C25H31Cl2N7O3.C25H31ClFN7O3/c1-14(2)35(10-4-3-5-20-33-17-7-6-15(11-18(17)34-20)40-26(27,28)29)12-19-22(37)23(38)25(39-19)36-13-32-21-16(30)8-9-31-24(21)36;1-15(2)32(11-5-4-6-21-30-18-8-7-16(3)12-19(18)31-21)13-20-23(34)24(35)26(36-20)33-14-29-22-17(27)9-10-28-25(22)33;2*1-13(2)33(8-4-3-5-19-31-17-10-14(26)9-15(27)20(17)32-19)11-18-22(35)23(36)25(37-18)34-12-30-21-16(28)6-7-29-24(21)34;1-13(2)33(8-4-3-5-20-31-17-9-14(26)15(27)10-18(17)32-20)11-19-22(35)23(36)25(37-19)34-12-30-21-16(28)6-7-29-24(21)34/h6-9,11,13-14,19,22-23,25,37-38H,3-5,10,12H2,1-2H3,(H2,30,31)(H,33,34);7-10,12,14-15,20,23-24,26,34-35H,4-6,11,13H2,1-3H3,(H2,27,28)(H,30,31);2*6-7,9-10,12-13,18,22-23,25,35-36H,3-5,8,11H2,1-2H3,(H2,28,29)(H,31,32);6-7,9-10,12-13,19,22-23,25,35-36H,3-5,8,11H2,1-2H3,(H2,28,29)(H,31,32)/t19-,22-,23-,25-;20-,23-,24-,26-;2*18-,22-,23-,25-;19-,22-,23-,25-/m11111/s1
• InChIKey: GHAMUQJAYQYGKM-QGMIAYJRSA-N
• XLogP: 15.82
• TPSA: 700.93 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 46
• Rotatable Bonds: 46
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2686.16
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol (CID 158253812) is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-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 (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol is CC(C)N(CCCCc1nc2c(Cl)cc(Cl)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(Cl)cc(Cl)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2cc(Cl)c(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[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)ccnc32)[C@H](O)[C@@H]1O.Cc1ccc2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1.

What is the InChIKey of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

The InChIKey is GHAMUQJAYQYGKM-QGMIAYJRSA-N. The full InChI is InChI=1S/C26H32F3N7O4.C26H35N7O3.2C25H31Cl2N7O3.C25H31ClFN7O3/c1-14(2)35(10-4-3-5-20-33-17-7-6-15(11-18(17)34-20)40-26(27,28)29)12-19-22(37)23(38)25(39-19)36-13-32-21-16(30)8-9-31-24(21)36;1-15(2)32(11-5-4-6-21-30-18-8-7-16(3)12-19(18)31-21)13-20-23(34)24(35)26(36-20)33-14-29-22-17(27)9-10-28-25(22)33;2*1-13(2)33(8-4-3-5-19-31-17-10-14(26)9-15(27)20(17)32-19)11-18-22(35)23(36)25(37-18)34-12-30-21-16(28)6-7-29-24(21)34;1-13(2)33(8-4-3-5-20-31-17-9-14(26)15(27)10-18(17)32-20)11-19-22(35)23(36)25(37-19)34-12-30-21-16(28)6-7-29-24(21)34/h6-9,11,13-14,19,22-23,25,37-38H,3-5,10,12H2,1-2H3,(H2,30,31)(H,33,34);7-10,12,14-15,20,23-24,26,34-35H,4-6,11,13H2,1-3H3,(H2,27,28)(H,30,31);2*6-7,9-10,12-13,18,22-23,25,35-36H,3-5,8,11H2,1-2H3,(H2,28,29)(H,31,32);6-7,9-10,12-13,19,22-23,25,35-36H,3-5,8,11H2,1-2H3,(H2,28,29)(H,31,32)/t19-,22-,23-,25-;20-,23-,24-,26-;2*18-,22-,23-,25-;19-,22-,23-,25-/m11111/s1.

What are the key properties of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 2686.16 g/mol, XLogP of 15.82, 46 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]butyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 158253812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).