[[(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

C24H33N4O16P3 — CID 59189429

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-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 59189429) has the molecular formula C24H33N4O16P3 and a molecular weight of 726.46 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.

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
• PubChem CID: 59189429
• Molecular Formula: C24H33N4O16P3
• Molecular Weight: 726.46 g/mol
• Exact Mass: 726.11
• 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
• SMILES: 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/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/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)/t19-,20-,21-,23?/m1/s1
• InChIKey: SBKJBBUBNQVSLA-VCJJEUFXSA-N
• XLogP: 3.44
• TPSA: 294.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.46
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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?

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 (CID 59189429) 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.

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?

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 is 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?

The InChIKey is SBKJBBUBNQVSLA-VCJJEUFXSA-N. The full InChI is InChI=1S/C24H33N4O16P3/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/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)/t19-,20-,21-,23?/m1/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-[[1-(4-methoxy-2-nitrophenyl)-2-methylpropoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 726.46 g/mol, XLogP of 3.44, 15 rotatable bonds, 6 hydrogen bond donors, and 15 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 is sourced from PubChem (CID 59189429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).