[[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C47H64N8O31P6 — CID 91266184

About [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 91266184) has the molecular formula C47H64N8O31P6 and a molecular weight of 1422.90 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 91266184
• Molecular Formula: C47H64N8O31P6
• Molecular Weight: 1422.90 g/mol
• Exact Mass: 1422.21
• IUPAC Name: [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nccc(N)c12)c1ccccc1[N+](=O)[O-].COc1ccc(C(OCc2cn([C@H]3C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nccc(N)c23)C(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H33N4O16P3.C23H31N4O15P3/c1-13(2)23(16-5-4-15(39-3)8-18(16)28(30)31)40-11-14-10-27(24-22(14)17(25)6-7-26-24)21-9-19(29)20(42-21)12-41-46(35,36)44-47(37,38)43-45(32,33)34;1-13(2)22(15-5-3-4-6-17(15)27(29)30)38-11-14-10-26(23-21(14)16(24)7-8-25-23)20-9-18(28)19(40-20)12-39-44(34,35)42-45(36,37)41-43(31,32)33/h4-8,10,13,19-21,23,29H,9,11-12H2,1-3H3,(H2,25,26)(H,35,36)(H,37,38)(H2,32,33,34);3-8,10,13,18-20,22,28H,9,11-12H2,1-2H3,(H2,24,25)(H,34,35)(H,36,37)(H2,31,32,33)/t19-,20-,21-,23?;18-,19-,20-,22?/m11/s1
• InChIKey: NSLJYYRQCKCDCT-XRVZKFDHSA-N
• XLogP: 6.87
• TPSA: 580.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.90
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 91266184) is [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)C(OCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nccc(N)c12)c1ccccc1[N+](=O)[O-].COc1ccc(C(OCc2cn([C@H]3C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3nccc(N)c23)C(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NSLJYYRQCKCDCT-XRVZKFDHSA-N. The full InChI is InChI=1S/C24H33N4O16P3.C23H31N4O15P3/c1-13(2)23(16-5-4-15(39-3)8-18(16)28(30)31)40-11-14-10-27(24-22(14)17(25)6-7-26-24)21-9-19(29)20(42-21)12-41-46(35,36)44-47(37,38)43-45(32,33)34;1-13(2)22(15-5-3-4-6-17(15)27(29)30)38-11-14-10-26(23-21(14)16(24)7-8-25-23)20-9-18(28)19(40-20)12-39-44(34,35)42-45(36,37)41-43(31,32)33/h4-8,10,13,19-21,23,29H,9,11-12H2,1-3H3,(H2,25,26)(H,35,36)(H,37,38)(H2,32,33,34);3-8,10,13,18-20,22,28H,9,11-12H2,1-2H3,(H2,24,25)(H,34,35)(H,36,37)(H2,31,32,33)/t19-,20-,21-,23?;18-,19-,20-,22?/m11/s1.

What are the key properties of [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1422.90 g/mol, XLogP of 6.87, 29 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[4-amino-3-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-[4-amino-3-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 91266184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).