benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)

C38H61N8O13P3 — CID 175688963

About benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)

benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) (PubChem CID 175688963) has the molecular formula C38H61N8O13P3 and a molecular weight of 930.87 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)
• PubChem CID: 175688963
• Molecular Formula: C38H61N8O13P3
• Molecular Weight: 930.87 g/mol
• Exact Mass: 930.36
• IUPAC Name: benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.C[C@H](NP(=O)(Oc1ccccc1)OP(=O)(O)OP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H31N6O13P3.2C6H15N/c1-17(26(34)40-13-18-8-4-2-5-9-18)31-46(35,43-19-10-6-3-7-11-19)44-48(38,39)45-47(36,37)41-14-20-12-21(33)25(42-20)32-16-30-22-23(27)28-15-29-24(22)32;2*1-4-7(5-2)6-3/h2-11,15-17,20-21,25,33H,12-14H2,1H3,(H,31,35)(H,36,37)(H,38,39)(H2,27,28,29);2*4-6H2,1-3H3/t17-,20-,21+,25+,46?;;/m0../s1
• InChIKey: XNMWMJVOWCPUBO-FBNWXKGOSA-N
• XLogP: 5.91
• TPSA: 272.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.87
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

The IUPAC name of benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) (CID 175688963) is benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine).

What is the SMILES notation for benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

The canonical SMILES for benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.C[C@H](NP(=O)(Oc1ccccc1)OP(=O)(O)OP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

The InChIKey is XNMWMJVOWCPUBO-FBNWXKGOSA-N. The full InChI is InChI=1S/C26H31N6O13P3.2C6H15N/c1-17(26(34)40-13-18-8-4-2-5-9-18)31-46(35,43-19-10-6-3-7-11-19)44-48(38,39)45-47(36,37)41-14-20-12-21(33)25(42-20)32-16-30-22-23(27)28-15-29-24(22)32;2*1-4-7(5-2)6-3/h2-11,15-17,20-21,25,33H,12-14H2,1H3,(H,31,35)(H,36,37)(H,38,39)(H2,27,28,29);2*4-6H2,1-3H3/t17-,20-,21+,25+,46?;;/m0../s1.

What are the key properties of benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) has a molecular weight of 930.87 g/mol, XLogP of 5.91, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) is sourced from PubChem (CID 175688963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).