[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid

C12H19N8O12P3 — CID 158584117

About [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid

[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid (PubChem CID 158584117) has the molecular formula C12H19N8O12P3 and a molecular weight of 560.25 g/mol. Its IUPAC name is [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid.

Molecular Properties

• Compound Name: [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid
• PubChem CID: 158584117
• Molecular Formula: C12H19N8O12P3
• Molecular Weight: 560.25 g/mol
• Exact Mass: 560.03
• IUPAC Name: [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid
• SMILES: [N-]=[N+]=NCCP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C12H19N8O12P3/c13-10-7-11(16-4-15-10)20(5-17-7)12-9(22)8(21)6(30-12)3-29-34(25,26)32-35(27,28)31-33(23,24)2-1-18-19-14/h4-6,8-9,12,21-22H,1-3H2,(H,23,24)(H,25,26)(H,27,28)(H2,13,15,16)/t6-,8?,9+,12-/m1/s1
• InChIKey: ZRBWEYVZKVBXHK-WURNFRPNSA-N
• XLogP: -0.23
• TPSA: 307.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.25
LogP ≤ 5	-0.23
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': '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,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid?

The IUPAC name of [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid (CID 158584117) is [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid.

What is the SMILES notation for [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid?

The canonical SMILES for [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid is [N-]=[N+]=NCCP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.

What is the InChIKey of [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid?

The InChIKey is ZRBWEYVZKVBXHK-WURNFRPNSA-N. The full InChI is InChI=1S/C12H19N8O12P3/c13-10-7-11(16-4-15-10)20(5-17-7)12-9(22)8(21)6(30-12)3-29-34(25,26)32-35(27,28)31-33(23,24)2-1-18-19-14/h4-6,8-9,12,21-22H,1-3H2,(H,23,24)(H,25,26)(H,27,28)(H2,13,15,16)/t6-,8?,9+,12-/m1/s1.

What are the key properties of [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid?

[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid has a molecular weight of 560.25 g/mol, XLogP of -0.23, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid is sourced from PubChem (CID 158584117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).