[[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H15N8O13P3 — CID 139423499

About [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 139423499) has the molecular formula C10H15N8O13P3 and a molecular weight of 548.20 g/mol. Its IUPAC name is [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 139423499
• Molecular Formula: C10H15N8O13P3
• Molecular Weight: 548.20 g/mol
• Exact Mass: 548.00
• IUPAC Name: [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1(O)COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O
• InChI: InChI=1S/C10H15N8O13P3/c11-7-5-8(14-3-13-7)18(9(15-5)16-17-12)10(20)2-28-4(6(10)19)1-29-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,19-20H,1-2H2,(H,24,25)(H,26,27)(H2,11,13,14)(H2,21,22,23)
• InChIKey: BMLUHRQNCNJZCX-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 327.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.20
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	7
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 [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 139423499) is [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1(O)COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O.

What is the InChIKey of [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BMLUHRQNCNJZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N8O13P3/c11-7-5-8(14-3-13-7)18(9(15-5)16-17-12)10(20)2-28-4(6(10)19)1-29-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,19-20H,1-2H2,(H,24,25)(H,26,27)(H2,11,13,14)(H2,21,22,23).

What are the key properties of [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 548.20 g/mol, XLogP of -0.90, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 139423499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).