[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate

C66H68F3N10O17P — CID 59386130

IUPAC[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
SMILES[C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(=O)CCC(C)=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C66H68F3N10O17P/c1-42(80)21-30-57(82)95-50-35-56(79-41-75-58-59(73-40-74-60(58)79)76-61(83)43-15-8-5-9-16-43)94-53(50)39-92-97(87,91-34-33-70-2)96-51-36-55(78-37-44(62(84)77-64(78)86)17-14-32-71-54(81)20-12-7-13-31-72-63(85)66(67,68)69)93-52(51)38-90-65(45-18-10-6-11-19-45,46-22-26-48(88-3)27-23-46)47-24-28-49(89-4)29-25-47/h5-6,8-11,15-16,18-19,22-29,37,40-41,50-53,55-56H,7,12-13,20-21,30-36,38-39H2,1,3-4H3,(H,71,81)(H,72,85)(H,77,84,86)(H,73,74,76,83)/t50-,51-,52-,53-,55-,56-,97?/m1/s1
InChIKeyCIXMDNMEJBJQIO-DDYNSTOKSA-N
MW1361.29 g/mol
LogP7.66
Rot. Bonds31

About [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate

[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 59386130) has the molecular formula C66H68F3N10O17P and a molecular weight of 1361.29 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
PubChem CID59386130
Molecular FormulaC66H68F3N10O17P
Molecular Weight1361.29 g/mol
Exact Mass1360.45
IUPAC Name[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate
SMILES[C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(=O)CCC(C)=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C66H68F3N10O17P/c1-42(80)21-30-57(82)95-50-35-56(79-41-75-58-59(73-40-74-60(58)79)76-61(83)43-15-8-5-9-16-43)94-53(50)39-92-97(87,91-34-33-70-2)96-51-36-55(78-37-44(62(84)77-64(78)86)17-14-32-71-54(81)20-12-7-13-31-72-63(85)66(67,68)69)93-52(51)38-90-65(45-18-10-6-11-19-45,46-22-26-48(88-3)27-23-46)47-24-28-49(89-4)29-25-47/h5-6,8-11,15-16,18-19,22-29,37,40-41,50-53,55-56H,7,12-13,20-21,30-36,38-39H2,1,3-4H3,(H,71,81)(H,72,85)(H,77,84,86)(H,73,74,76,83)/t50-,51-,52-,53-,55-,56-,97?/m1/s1
InChIKeyCIXMDNMEJBJQIO-DDYNSTOKSA-N
XLogP7.66
TPSA324.40 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.29
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate with MolForge

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Related Compounds

[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 59386149
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 153434515
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate;[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 159129860
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101040279
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 134885897
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate
CID 136641134
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
[(3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[6-[(9,10-dioxoanthracen-1-yl)amino]hexoxy]phosphoryl]oxymethyl]oxolan-3-yl] 3-oxopentanoate
CID 177416007
[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 159017560
[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101199068

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate (CID 59386130) is [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate is [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(=O)CCC(C)=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is CIXMDNMEJBJQIO-DDYNSTOKSA-N. The full InChI is InChI=1S/C66H68F3N10O17P/c1-42(80)21-30-57(82)95-50-35-56(79-41-75-58-59(73-40-74-60(58)79)76-61(83)43-15-8-5-9-16-43)94-53(50)39-92-97(87,91-34-33-70-2)96-51-36-55(78-37-44(62(84)77-64(78)86)17-14-32-71-54(81)20-12-7-13-31-72-63(85)66(67,68)69)93-52(51)38-90-65(45-18-10-6-11-19-45,46-22-26-48(88-3)27-23-46)47-24-28-49(89-4)29-25-47/h5-6,8-11,15-16,18-19,22-29,37,40-41,50-53,55-56H,7,12-13,20-21,30-36,38-39H2,1,3-4H3,(H,71,81)(H,72,85)(H,77,84,86)(H,73,74,76,83)/t50-,51-,52-,53-,55-,56-,97?/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate?
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1361.29 g/mol, XLogP of 7.66, 31 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2,4-dioxo-5-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrimidin-1-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 59386130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).