[[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one

C75H90N17O25P3Si — CID 162234566

About [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one

[[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one (PubChem CID 162234566) has the molecular formula C75H90N17O25P3Si and a molecular weight of 1750.65 g/mol. Its IUPAC name is [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one.

Molecular Properties

• Compound Name: [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one
• PubChem CID: 162234566
• Molecular Formula: C75H90N17O25P3Si
• Molecular Weight: 1750.65 g/mol
• Exact Mass: 1749.53
• IUPAC Name: [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one
• SMILES: CC(=O)CCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2CC(O)[C@@H](CO)O2)c([N+](=O)[O-])c1.CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C#CCCC(C)=O)cc4[N+](=O)[O-])ncnc32)CC1O[Si](C)(C)C(C)(C)C.NCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H40N6O5Si.C24H25N5O6.C21H25N6O14P3/c1-8-24-25(41-42(6,7)30(3,4)5)16-26(40-24)35-19-34-27-28(32-18-33-29(27)35)31-17-22-14-13-21(15-23(22)36(38)39)12-10-9-11-20(2)37;1-15(31)4-2-3-5-16-6-7-17(19(10-16)29(33)34)12-26-18-8-9-25-24-23(18)27-14-28(24)22-11-20(32)21(13-30)35-22;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/h13-15,18-19,24-26H,8-9,11,16-17H2,1-7H3,(H,31,32,33);6-10,14,20-22,30,32H,2,4,11-13H2,1H3,(H,25,26);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)/t24-,25?,26-;20?,21-,22-;17?,18-,19-/m111/s1
• InChIKey: ZVWSSMPCQHBPDA-ZEXSDJIGSA-N
• XLogP: 9.72
• TPSA: 588.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.65
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	11
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,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one?

The IUPAC name of [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one (CID 162234566) is [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one.

What is the SMILES notation for [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one?

The canonical SMILES for [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one is CC(=O)CCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2CC(O)[C@@H](CO)O2)c([N+](=O)[O-])c1.CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C#CCCC(C)=O)cc4[N+](=O)[O-])ncnc32)CC1O[Si](C)(C)C(C)(C)C.NCC#Cc1ccc(CNc2ccnc3c2ncn3[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c([N+](=O)[O-])c1.

What is the InChIKey of [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one?

The InChIKey is ZVWSSMPCQHBPDA-ZEXSDJIGSA-N. The full InChI is InChI=1S/C30H40N6O5Si.C24H25N5O6.C21H25N6O14P3/c1-8-24-25(41-42(6,7)30(3,4)5)16-26(40-24)35-19-34-27-28(32-18-33-29(27)35)31-17-22-14-13-21(15-23(22)36(38)39)12-10-9-11-20(2)37;1-15(31)4-2-3-5-16-6-7-17(19(10-16)29(33)34)12-26-18-8-9-25-24-23(18)27-14-28(24)22-11-20(32)21(13-30)35-22;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/h13-15,18-19,24-26H,8-9,11,16-17H2,1-7H3,(H,31,32,33);6-10,14,20-22,30,32H,2,4,11-13H2,1H3,(H,25,26);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)/t24-,25?,26-;20?,21-,22-;17?,18-,19-/m111/s1.

What are the key properties of [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one?

[[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one has a molecular weight of 1750.65 g/mol, XLogP of 9.72, 30 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,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;6-[4-[[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one;6-[4-[[[3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-b]pyridin-7-yl]amino]methyl]-3-nitrophenyl]hex-5-yn-2-one is sourced from PubChem (CID 162234566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).