benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate

C42H47N7O17P4 — CID 158760892

About benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158760892) has the molecular formula C42H47N7O17P4 and a molecular weight of 1045.77 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158760892
• Molecular Formula: C42H47N7O17P4
• Molecular Weight: 1045.77 g/mol
• Exact Mass: 1045.20
• IUPAC Name: benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(Oc1ccccc1)OP(=O)(O)OC[C@@H]1C[C@H](OP(=O)(O)OP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)[C@H](n2cnc3c(N)ncnc32)O1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C42H47N7O17P4/c1-29(41(50)58-24-31-15-7-3-8-16-31)47-67(52,62-33-19-11-5-12-20-33)65-69(54,55)60-26-35-23-36(40(61-35)49-28-46-37-38(43)44-27-45-39(37)49)64-70(56,57)66-68(53,63-34-21-13-6-14-22-34)48-30(2)42(51)59-25-32-17-9-4-10-18-32/h3-22,27-30,35-36,40H,23-26H2,1-2H3,(H,47,52)(H,48,53)(H,54,55)(H,56,57)(H2,43,44,45)/t29-,30-,35-,36-,40+,67?,68?/m0/s1
• InChIKey: GLAOZTLIECUIRG-QMLPMMKBSA-N
• XLogP: 7.15
• TPSA: 319.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.77
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate (CID 158760892) is benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccccc1)OP(=O)(O)OC[C@@H]1C[C@H](OP(=O)(O)OP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccccc2)[C@H](n2cnc3c(N)ncnc32)O1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GLAOZTLIECUIRG-QMLPMMKBSA-N. The full InChI is InChI=1S/C42H47N7O17P4/c1-29(41(50)58-24-31-15-7-3-8-16-31)47-67(52,62-33-19-11-5-12-20-33)65-69(54,55)60-26-35-23-36(40(61-35)49-28-46-37-38(43)44-27-45-39(37)49)64-70(56,57)66-68(53,63-34-21-13-6-14-22-34)48-30(2)42(51)59-25-32-17-9-4-10-18-32/h3-22,27-30,35-36,40H,23-26H2,1-2H3,(H,47,52)(H,48,53)(H,54,55)(H,56,57)(H2,43,44,45)/t29-,30-,35-,36-,40+,67?,68?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1045.77 g/mol, XLogP of 7.15, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-[hydroxy-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158760892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).