[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)

C28H60N8O9P2 — CID 175689226

About [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine) (PubChem CID 175689226) has the molecular formula C28H60N8O9P2 and a molecular weight of 714.78 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine).

Molecular Properties

• Compound Name: [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
• PubChem CID: 175689226
• Molecular Formula: C28H60N8O9P2
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.40
• IUPAC Name: [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@H]1O
• InChI: InChI=1S/C10H15N5O9P2.3C6H15N/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19;3*1-4-7(5-2)6-3/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19);3*4-6H2,1-3H3/t5-,6+,10+;;;/m0.../s1
• InChIKey: MUAPPDXMYCAMQK-NPVJFQHYSA-N
• XLogP: 3.33
• TPSA: 222.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)?

The IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine) (CID 175689226) is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine).

What is the SMILES notation for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)?

The canonical SMILES for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@H]1O.

What is the InChIKey of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)?

The InChIKey is MUAPPDXMYCAMQK-NPVJFQHYSA-N. The full InChI is InChI=1S/C10H15N5O9P2.3C6H15N/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19;3*1-4-7(5-2)6-3/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19);3*4-6H2,1-3H3/t5-,6+,10+;;;/m0.../s1.

What are the key properties of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)?

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine) has a molecular weight of 714.78 g/mol, XLogP of 3.33, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine) is sourced from PubChem (CID 175689226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).