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

C80H104N21O18P3 — CID 176888344

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

methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate (PubChem CID 176888344) has the molecular formula C80H104N21O18P3 and a molecular weight of 1740.76 g/mol. Its IUPAC name is methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate
• PubChem CID: 176888344
• Molecular Formula: C80H104N21O18P3
• Molecular Weight: 1740.76 g/mol
• Exact Mass: 1739.71
• IUPAC Name: methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]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(C(c5ccccc5)(c5ccccc5)c5ccccc5)C[C@H](n5cnc6c(=O)[nH]c(NCC(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(NCC(C)C)nc43)O2)N(C)C)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C80H104N21O18P3/c1-50(2)33-81-76-85-69-67(73(104)87-76)83-48-100(69)63-41-94(80(54-25-17-14-18-26-54,55-27-19-15-20-28-55)56-29-21-16-22-30-56)37-57(116-63)45-113-120(109,91(7)8)95-38-58(117-64(42-95)98-35-52(5)71(102)89-78(98)107)46-114-121(110,92(9)10)96-39-59(118-66(44-96)101-49-84-68-70(101)86-77(88-74(68)105)82-34-51(3)4)47-115-122(111,93(11)12)97-40-62(60-31-23-24-32-61(60)75(106)112-13)119-65(43-97)99-36-53(6)72(103)90-79(99)108/h14-32,35-36,48-51,57-59,62-66H,33-34,37-47H2,1-13H3,(H,89,102,107)(H,90,103,108)(H2,81,85,87,104)(H2,82,86,88,105)/t57-,58-,59-,62+,63+,64+,65+,66+,120-,121-,122-/m0/s1
• InChIKey: RUSDJGXXZLQYSE-NDZMEZHVSA-N
• XLogP: 7.11
• TPSA: 425.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1740.76
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate (CID 176888344) is methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]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(C(c5ccccc5)(c5ccccc5)c5ccccc5)C[C@H](n5cnc6c(=O)[nH]c(NCC(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(NCC(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-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate?

The InChIKey is RUSDJGXXZLQYSE-NDZMEZHVSA-N. The full InChI is InChI=1S/C80H104N21O18P3/c1-50(2)33-81-76-85-69-67(73(104)87-76)83-48-100(69)63-41-94(80(54-25-17-14-18-26-54,55-27-19-15-20-28-55)56-29-21-16-22-30-56)37-57(116-63)45-113-120(109,91(7)8)95-38-58(117-64(42-95)98-35-52(5)71(102)89-78(98)107)46-114-121(110,92(9)10)96-39-59(118-66(44-96)101-49-84-68-70(101)86-77(88-74(68)105)82-34-51(3)4)47-115-122(111,93(11)12)97-40-62(60-31-23-24-32-61(60)75(106)112-13)119-65(43-97)99-36-53(6)72(103)90-79(99)108/h14-32,35-36,48-51,57-59,62-66H,33-34,37-47H2,1-13H3,(H,89,102,107)(H,90,103,108)(H2,81,85,87,104)(H2,82,86,88,105)/t57-,58-,59-,62+,63+,64+,65+,66+,120-,121-,122-/m0/s1.

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

methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate has a molecular weight of 1740.76 g/mol, XLogP of 7.11, 31 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate is sourced from PubChem (CID 176888344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).