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

C23H31N4O15P3 — CID 59189449

About [[(2R,3R,5R)-5-[4-amino-3-[[(1S)-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-[[(1S)-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 59189449) has the molecular formula C23H31N4O15P3 and a molecular weight of 696.44 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[4-amino-3-[[(1S)-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-[[(1S)-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: 59189449
• Molecular Formula: C23H31N4O15P3
• Molecular Weight: 696.44 g/mol
• Exact Mass: 696.10
• IUPAC Name: [[(2R,3R,5R)-5-[4-amino-3-[[(1S)-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@H](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-]
• InChI: InChI=1S/C23H31N4O15P3/c1-13(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/h3-8,10,13,18-20,22,28H,9,11-12H2,1-2H3,(H2,24,25)(H,34,35)(H,36,37)(H2,31,32,33)/t18-,19-,20-,22+/m1/s1
• InChIKey: AEHIMBKIAULFMF-VMBXEPDQSA-N
• XLogP: 3.43
• TPSA: 285.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.44
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[(1S)-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-[[(1S)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrrolo[2,3-b]pyridin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 59189449) is [[(2R,3R,5R)-5-[4-amino-3-[[(1S)-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-[[(1S)-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-[[(1S)-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@H](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-].

What is the InChIKey of [[(2R,3R,5R)-5-[4-amino-3-[[(1S)-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 AEHIMBKIAULFMF-VMBXEPDQSA-N. The full InChI is InChI=1S/C23H31N4O15P3/c1-13(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/h3-8,10,13,18-20,22,28H,9,11-12H2,1-2H3,(H2,24,25)(H,34,35)(H,36,37)(H2,31,32,33)/t18-,19-,20-,22+/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[4-amino-3-[[(1S)-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-[[(1S)-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 696.44 g/mol, XLogP of 3.43, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[4-amino-3-[[(1S)-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 59189449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).