[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H27N8O13P3 — CID 72735280

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 72735280) has the molecular formula C16H27N8O13P3 and a molecular weight of 632.36 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 72735280
• Molecular Formula: C16H27N8O13P3
• Molecular Weight: 632.36 g/mol
• Exact Mass: 632.09
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NCCCCCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C16H27N8O13P3/c17-14-11-15(20-8-19-14)24(9-21-11)16-13(33-6-4-2-1-3-5-22-23-18)12(25)10(35-16)7-34-39(29,30)37-40(31,32)36-38(26,27)28/h8-10,12-13,16,25H,1-7H2,(H,29,30)(H,31,32)(H2,17,19,20)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1
• InChIKey: CHNISIAWLIWQDX-XNIJJKJLSA-N
• XLogP: 1.27
• TPSA: 316.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.36
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 72735280) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCCCCCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is CHNISIAWLIWQDX-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H27N8O13P3/c17-14-11-15(20-8-19-14)24(9-21-11)16-13(33-6-4-2-1-3-5-22-23-18)12(25)10(35-16)7-34-39(29,30)37-40(31,32)36-38(26,27)28/h8-10,12-13,16,25H,1-7H2,(H,29,30)(H,31,32)(H2,17,19,20)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 632.36 g/mol, XLogP of 1.27, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(6-azidohexoxy)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 72735280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).