[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate

C63H70N17O26P3 — CID 140646956

IUPAC[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate
SMILESCNC(=O)C(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[PH](=O)OC1C[C@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)O[C@@H]1CO[PH](=O)OC1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO[PH](=O)OC1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CO
InChIInChI=1S/C63H70N17O26P3/c1-33-23-78(63(89)75-57(33)85)49-19-37(103-60(87)58(86)65-3)42(100-49)25-96-108(91)106-40-22-51(80-32-69-53-56(80)74-61(76-59(53)93-18-10-16-64)73-47(84)29-95-36-13-8-5-9-14-36)102-44(40)27-98-109(92)105-39-21-50(79-31-68-52-54(66-30-67-55(52)79)72-46(83)28-94-35-11-6-4-7-12-35)101-43(39)26-97-107(90)104-38-20-48(99-41(38)24-81)77-17-15-45(70-34(2)82)71-62(77)88/h4-9,11-15,17,23,30-32,37-44,48-51,81,107-109H,10,18-22,24-29H2,1-3H3,(H,65,86)(H,75,85,89)(H,66,67,72,83)(H,70,71,82,88)(H,73,74,76,84)/t37?,38?,39?,40?,41-,42-,43-,44-,48-,49-,50-,51-/m1/s1
InChIKeyVCACEYDQKGNVAF-ITCIDZDISA-N
MW1574.27 g/mol
LogP2.24
Rot. Bonds33

About [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate

[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate (PubChem CID 140646956) has the molecular formula C63H70N17O26P3 and a molecular weight of 1574.27 g/mol. Its IUPAC name is [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate.

Molecular Properties

Compound Name[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate
PubChem CID140646956
Molecular FormulaC63H70N17O26P3
Molecular Weight1574.27 g/mol
Exact Mass1573.39
IUPAC Name[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate
SMILESCNC(=O)C(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[PH](=O)OC1C[C@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)O[C@@H]1CO[PH](=O)OC1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO[PH](=O)OC1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CO
InChIInChI=1S/C63H70N17O26P3/c1-33-23-78(63(89)75-57(33)85)49-19-37(103-60(87)58(86)65-3)42(100-49)25-96-108(91)106-40-22-51(80-32-69-53-56(80)74-61(76-59(53)93-18-10-16-64)73-47(84)29-95-36-13-8-5-9-14-36)102-44(40)27-98-109(92)105-39-21-50(79-31-68-52-54(66-30-67-55(52)79)72-46(83)28-94-35-11-6-4-7-12-35)101-43(39)26-97-107(90)104-38-20-48(99-41(38)24-81)77-17-15-45(70-34(2)82)71-62(77)88/h4-9,11-15,17,23,30-32,37-44,48-51,81,107-109H,10,18-22,24-29H2,1-3H3,(H,65,86)(H,75,85,89)(H,66,67,72,83)(H,70,71,82,88)(H,73,74,76,84)/t37?,38?,39?,40?,41-,42-,43-,44-,48-,49-,50-,51-/m1/s1
InChIKeyVCACEYDQKGNVAF-ITCIDZDISA-N
XLogP2.24
TPSA534.87 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds33
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.27
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate?
The IUPAC name of [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate (CID 140646956) is [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate.
What is the SMILES notation for [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate?
The canonical SMILES for [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate is CNC(=O)C(=O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[PH](=O)OC1C[C@H](n2cnc3c(OCCC#N)nc(NC(=O)COc4ccccc4)nc32)O[C@@H]1CO[PH](=O)OC1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO[PH](=O)OC1C[C@H](n2ccc(NC(C)=O)nc2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate?
The InChIKey is VCACEYDQKGNVAF-ITCIDZDISA-N. The full InChI is InChI=1S/C63H70N17O26P3/c1-33-23-78(63(89)75-57(33)85)49-19-37(103-60(87)58(86)65-3)42(100-49)25-96-108(91)106-40-22-51(80-32-69-53-56(80)74-61(76-59(53)93-18-10-16-64)73-47(84)29-95-36-13-8-5-9-14-36)102-44(40)27-98-109(92)105-39-21-50(79-31-68-52-54(66-30-67-55(52)79)72-46(83)28-94-35-11-6-4-7-12-35)101-43(39)26-97-107(90)104-38-20-48(99-41(38)24-81)77-17-15-45(70-34(2)82)71-62(77)88/h4-9,11-15,17,23,30-32,37-44,48-51,81,107-109H,10,18-22,24-29H2,1-3H3,(H,65,86)(H,75,85,89)(H,66,67,72,83)(H,70,71,82,88)(H,73,74,76,84)/t37?,38?,39?,40?,41-,42-,43-,44-,48-,49-,50-,51-/m1/s1.
What are the key properties of [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate?
[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate has a molecular weight of 1574.27 g/mol, XLogP of 2.24, 33 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-2-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-[6-(2-cyanoethoxy)-2-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxyphosphonoyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(methylamino)-2-oxoacetate is sourced from PubChem (CID 140646956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).