[[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide

C79H95F6N18O26P3Si2 — CID 159141931

About [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide

[[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide (PubChem CID 159141931) has the molecular formula C79H95F6N18O26P3Si2 and a molecular weight of 1975.81 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide
• PubChem CID: 159141931
• Molecular Formula: C79H95F6N18O26P3Si2
• Molecular Weight: 1975.81 g/mol
• Exact Mass: 1974.53
• IUPAC Name: [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C#CCNC(=O)C(F)(F)F)cc4[N+](=O)[O-])ccnc32)C[C@H]1O[Si](C)(C)C(C)(C)C.NCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c([N+](=O)[O-])c1.O=C(NCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2C[C@@H](O)[C@@H](CO)O2)c([N+](=O)[O-])c1)C(F)(F)F
• InChI: InChI=1S/C35H49F3N6O6Si2.C23H21F3N6O6.C21H25N6O14P3/c1-33(2,3)51(7,8)48-21-28-27(50-52(9,10)34(4,5)6)19-29(49-28)43-22-42-30-25(15-17-39-31(30)43)41-20-24-14-13-23(18-26(24)44(46)47)12-11-16-40-32(45)35(36,37)38;24-23(25,26)22(35)28-6-1-2-13-3-4-14(16(8-13)32(36)37)10-29-15-5-7-27-21-20(15)30-12-31(21)19-9-17(34)18(11-33)38-19;22-6-1-2-13-3-4-14(16(8-13)27(29)30)10-24-15-5-7-23-21-20(15)25-12-26(21)19-9-17(28)18(39-19)11-38-43(34,35)41-44(36,37)40-42(31,32)33/h13-15,17-18,22,27-29H,16,19-21H2,1-10H3,(H,39,41)(H,40,45);3-5,7-8,12,17-19,33-34H,6,9-11H2,(H,27,29)(H,28,35);3-5,7-8,12,17-19,28H,6,9-11,22H2,(H,23,24)(H,34,35)(H,36,37)(H2,31,32,33)/t27-,28-,29-;2*17-,18-,19-/m111/s1
• InChIKey: KIERTDPOJXJXSA-APPLPNCFSA-N
• XLogP: 10.56
• TPSA: 608.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.81
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide?

The IUPAC name of [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide (CID 159141931) is [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide.

What is the SMILES notation for [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide?

The canonical SMILES for [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C#CCNC(=O)C(F)(F)F)cc4[N+](=O)[O-])ccnc32)C[C@H]1O[Si](C)(C)C(C)(C)C.NCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c([N+](=O)[O-])c1.O=C(NCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2C[C@@H](O)[C@@H](CO)O2)c([N+](=O)[O-])c1)C(F)(F)F.

What is the InChIKey of [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide?

The InChIKey is KIERTDPOJXJXSA-APPLPNCFSA-N. The full InChI is InChI=1S/C35H49F3N6O6Si2.C23H21F3N6O6.C21H25N6O14P3/c1-33(2,3)51(7,8)48-21-28-27(50-52(9,10)34(4,5)6)19-29(49-28)43-22-42-30-25(15-17-39-31(30)43)41-20-24-14-13-23(18-26(24)44(46)47)12-11-16-40-32(45)35(36,37)38;24-23(25,26)22(35)28-6-1-2-13-3-4-14(16(8-13)32(36)37)10-29-15-5-7-27-21-20(15)30-12-31(21)19-9-17(34)18(11-33)38-19;22-6-1-2-13-3-4-14(16(8-13)27(29)30)10-24-15-5-7-23-21-20(15)25-12-26(21)19-9-17(28)18(39-19)11-38-43(34,35)41-44(36,37)40-42(31,32)33/h13-15,17-18,22,27-29H,16,19-21H2,1-10H3,(H,39,41)(H,40,45);3-5,7-8,12,17-19,33-34H,6,9-11H2,(H,27,29)(H,28,35);3-5,7-8,12,17-19,28H,6,9-11,22H2,(H,23,24)(H,34,35)(H,36,37)(H2,31,32,33)/t27-,28-,29-;2*17-,18-,19-/m111/s1.

What are the key properties of [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide?

[[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide has a molecular weight of 1975.81 g/mol, XLogP of 10.56, 30 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[7-[[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]methylamino]imidazo[4,5-b]pyridin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N-[3-[4-[[[3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-[3-[4-[[[3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 159141931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).