[[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H19N8O13P3 — CID 90125382

About [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90125382) has the molecular formula C13H19N8O13P3 and a molecular weight of 588.26 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 90125382
• Molecular Formula: C13H19N8O13P3
• Molecular Weight: 588.26 g/mol
• Exact Mass: 588.03
• IUPAC Name: [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2N=[N+]=[N-]
• InChI: InChI=1S/C13H19N8O13P3/c1-2-29-10-6-9(17-12(14)18-10)21(5-16-6)11-7-8(19-20-15)13(32-11,3-30-7)4-31-36(25,26)34-37(27,28)33-35(22,23)24/h5,7-8,11H,2-4H2,1H3,(H,25,26)(H,27,28)(H2,14,17,18)(H2,22,23,24)/t7-,8+,11-,13-/m1/s1
• InChIKey: IUCFXLZLHQGNOP-LVNATWPUSA-N
• XLogP: 0.50
• TPSA: 305.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.26
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90125382) is [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2N=[N+]=[N-].

What is the InChIKey of [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is IUCFXLZLHQGNOP-LVNATWPUSA-N. The full InChI is InChI=1S/C13H19N8O13P3/c1-2-29-10-6-9(17-12(14)18-10)21(5-16-6)11-7-8(19-20-15)13(32-11,3-30-7)4-31-36(25,26)34-37(27,28)33-35(22,23)24/h5,7-8,11H,2-4H2,1H3,(H,25,26)(H,27,28)(H2,14,17,18)(H2,22,23,24)/t7-,8+,11-,13-/m1/s1.

What are the key properties of [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 588.26 g/mol, XLogP of 0.50, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90125382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).