methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate

C79H108N26O25P4 — CID 176897703

About methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate

methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate (PubChem CID 176897703) has the molecular formula C79H108N26O25P4 and a molecular weight of 1945.79 g/mol. Its IUPAC name is methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate
• PubChem CID: 176897703
• Molecular Formula: C79H108N26O25P4
• Molecular Weight: 1945.79 g/mol
• Exact Mass: 1944.69
• IUPAC Name: methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1[C@H]1CN([P@@](=O)(OC[C@@H]2CN([P@@](=O)(OC[C@@H]3CN([P@@](=O)(OC[C@@H]4CN([P@@](=O)(OC[C@@H]5CNC[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O5)N(C)C)C[C@H](n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O4)N(C)C)C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)N(C)C)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)N(C)C)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C79H108N26O25P4/c1-45(2)67(106)87-75-85-65-63(72(111)89-75)81-43-104(65)61-37-98(131(117,93(7)8)122-39-50-27-80-28-58(126-50)101-26-25-57(84-77(101)114)83-71(110)49-21-17-16-18-22-49)32-52(128-61)41-124-132(118,94(9)10)97-31-51(127-59(35-97)102-29-47(5)69(108)91-78(102)115)40-123-133(119,95(11)12)99-33-53(129-62(38-99)105-44-82-64-66(105)86-76(90-73(64)112)88-68(107)46(3)4)42-125-134(120,96(13)14)100-34-56(54-23-19-20-24-55(54)74(113)121-15)130-60(36-100)103-30-48(6)70(109)92-79(103)116/h16-26,29-30,43-46,50-53,56,58-62,80H,27-28,31-42H2,1-15H3,(H,91,108,115)(H,92,109,116)(H,83,84,110,114)(H2,85,87,89,106,111)(H2,86,88,90,107,112)/t50-,51-,52-,53-,56+,58+,59+,60+,61+,62+,131-,132-,133-,134-/m0/s1
• InChIKey: LVBMANIQBDVVKU-RSDYOFEFSA-N
• XLogP: 2.86
• TPSA: 574.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.79
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate?

The IUPAC name of methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate (CID 176897703) is methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate.

What is the SMILES notation for methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate?

The canonical SMILES for methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate is COC(=O)c1ccccc1[C@H]1CN([P@@](=O)(OC[C@@H]2CN([P@@](=O)(OC[C@@H]3CN([P@@](=O)(OC[C@@H]4CN([P@@](=O)(OC[C@@H]5CNC[C@H](n6ccc(NC(=O)c7ccccc7)nc6=O)O5)N(C)C)C[C@H](n5cnc6c(=O)[nH]c(NC(=O)C(C)C)nc65)O4)N(C)C)C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)N(C)C)C[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)N(C)C)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate?

The InChIKey is LVBMANIQBDVVKU-RSDYOFEFSA-N. The full InChI is InChI=1S/C79H108N26O25P4/c1-45(2)67(106)87-75-85-65-63(72(111)89-75)81-43-104(65)61-37-98(131(117,93(7)8)122-39-50-27-80-28-58(126-50)101-26-25-57(84-77(101)114)83-71(110)49-21-17-16-18-22-49)32-52(128-61)41-124-132(118,94(9)10)97-31-51(127-59(35-97)102-29-47(5)69(108)91-78(102)115)40-123-133(119,95(11)12)99-33-53(129-62(38-99)105-44-82-64-66(105)86-76(90-73(64)112)88-68(107)46(3)4)42-125-134(120,96(13)14)100-34-56(54-23-19-20-24-55(54)74(113)121-15)130-60(36-100)103-30-48(6)70(109)92-79(103)116/h16-26,29-30,43-46,50-53,56,58-62,80H,27-28,31-42H2,1-15H3,(H,91,108,115)(H,92,109,116)(H,83,84,110,114)(H2,85,87,89,106,111)(H2,86,88,90,107,112)/t50-,51-,52-,53-,56+,58+,59+,60+,61+,62+,131-,132-,133-,134-/m0/s1.

What are the key properties of methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate?

methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate has a molecular weight of 1945.79 g/mol, XLogP of 2.86, 33 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate is sourced from PubChem (CID 176897703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).