[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H19N8O13P3 — CID 167672194

About [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167672194) has the molecular formula C12H19N8O13P3 and a molecular weight of 576.25 g/mol. Its IUPAC name is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 167672194
• Molecular Formula: C12H19N8O13P3
• Molecular Weight: 576.25 g/mol
• Exact Mass: 576.03
• IUPAC Name: [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@H](N=[N+]=[N-])OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C12H19N8O13P3/c1-5(18-19-14)30-6-2-8(20-4-15-9-10(20)16-12(13)17-11(9)21)31-7(6)3-29-35(25,26)33-36(27,28)32-34(22,23)24/h4-8H,2-3H2,1H3,(H,25,26)(H,27,28)(H2,22,23,24)(H3,13,16,17,21)/t5-,6?,7-,8-/m1/s1
• InChIKey: GJIRQPMYOYOTPJ-NIVRMLGLSA-N
• XLogP: 0.37
• TPSA: 316.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.25
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167672194) is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@H](N=[N+]=[N-])OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is GJIRQPMYOYOTPJ-NIVRMLGLSA-N. The full InChI is InChI=1S/C12H19N8O13P3/c1-5(18-19-14)30-6-2-8(20-4-15-9-10(20)16-12(13)17-11(9)21)31-7(6)3-29-35(25,26)33-36(27,28)32-34(22,23)24/h4-8H,2-3H2,1H3,(H,25,26)(H,27,28)(H2,22,23,24)(H3,13,16,17,21)/t5-,6?,7-,8-/m1/s1.

What are the key properties of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 576.25 g/mol, XLogP of 0.37, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167672194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).