benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)

C37H59F2N6O14P3 — CID 175689406

About benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)

benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) (PubChem CID 175689406) has the molecular formula C37H59F2N6O14P3 and a molecular weight of 942.82 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)
• PubChem CID: 175689406
• Molecular Formula: C37H59F2N6O14P3
• Molecular Weight: 942.82 g/mol
• Exact Mass: 942.33
• IUPAC Name: benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-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]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H29F2N4O14P3.2C6H15N/c1-16(22(33)40-14-17-8-4-2-5-9-17)30-46(35,43-18-10-6-3-7-11-18)44-48(38,39)45-47(36,37)41-15-19-21(32)25(26,27)23(42-19)31-13-12-20(28)29-24(31)34;2*1-4-7(5-2)6-3/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H,36,37)(H,38,39)(H2,28,29,34);2*4-6H2,1-3H3/t16-,19+,21+,23+,46?;;/m0../s1
• InChIKey: LEUICGNPQINBSK-SKPMDVKUSA-N
• XLogP: 5.57
• TPSA: 263.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

The IUPAC name of benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) (CID 175689406) is benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine).

What is the SMILES notation for benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

The canonical SMILES for benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-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]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

The InChIKey is LEUICGNPQINBSK-SKPMDVKUSA-N. The full InChI is InChI=1S/C25H29F2N4O14P3.2C6H15N/c1-16(22(33)40-14-17-8-4-2-5-9-17)30-46(35,43-18-10-6-3-7-11-18)44-48(38,39)45-47(36,37)41-15-19-21(32)25(26,27)23(42-19)31-13-12-20(28)29-24(31)34;2*1-4-7(5-2)6-3/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H,36,37)(H,38,39)(H2,28,29,34);2*4-6H2,1-3H3/t16-,19+,21+,23+,46?;;/m0../s1.

What are the key properties of benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine)?

benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) has a molecular weight of 942.82 g/mol, XLogP of 5.57, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;bis(N,N-diethylethanamine) is sourced from PubChem (CID 175689406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).