[5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

C61H71N12O10P — CID 172513185

IUPAC[5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILES[C-]#[N+]CCOP(OC1[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OCc1cn(CCc2cncn2COC(=O)C(C)(C)C)nn1)N(C(C)C)C(C)C
InChIInChI=1S/C61H71N12O10P/c1-41(2)73(42(3)4)84(81-32-30-62-8)83-53-51(36-80-61(44-19-15-12-16-20-44,45-21-25-49(76-9)26-22-45)46-23-27-50(77-10)28-24-46)82-58(72-39-66-52-55(64-37-65-56(52)72)67-57(74)43-17-13-11-14-18-43)54(53)78-35-47-34-71(69-68-47)31-29-48-33-63-38-70(48)40-79-59(75)60(5,6)7/h11-28,33-34,37-39,41-42,51,53-54,58H,29-32,35-36,40H2,1-7,9-10H3,(H,64,65,67,74)/t51-,53?,54+,58-,84?/m1/s1
InChIKeyZBZOYPSOSJQDRY-SYWMUKLXSA-N
MW1163.29 g/mol
LogP9.83
Rot. Bonds27

About [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate

[5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 172513185) has the molecular formula C61H71N12O10P and a molecular weight of 1163.29 g/mol. Its IUPAC name is [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID172513185
Molecular FormulaC61H71N12O10P
Molecular Weight1163.29 g/mol
Exact Mass1162.52
IUPAC Name[5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
SMILES[C-]#[N+]CCOP(OC1[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OCc1cn(CCc2cncn2COC(=O)C(C)(C)C)nn1)N(C(C)C)C(C)C
InChIInChI=1S/C61H71N12O10P/c1-41(2)73(42(3)4)84(81-32-30-62-8)83-53-51(36-80-61(44-19-15-12-16-20-44,45-21-25-49(76-9)26-22-45)46-23-27-50(77-10)28-24-46)82-58(72-39-66-52-55(64-37-65-56(52)72)67-57(74)43-17-13-11-14-18-43)54(53)78-35-47-34-71(69-68-47)31-29-48-33-63-38-70(48)40-79-59(75)60(5,6)7/h11-28,33-34,37-39,41-42,51,53-54,58H,29-32,35-36,40H2,1-7,9-10H3,(H,64,65,67,74)/t51-,53?,54+,58-,84?/m1/s1
InChIKeyZBZOYPSOSJQDRY-SYWMUKLXSA-N
XLogP9.83
TPSA219.74 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.29
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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'}

Analyze [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541
N-[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 174033685
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 102396861
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-phenylmethoxyoxolan-2-yl]purin-6-yl]acetamide
CID 88959288
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide
CID 174090275
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide
CID 101363370
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 87264804
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 155886473
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide
CID 101202588
N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102412796
[(2R,3R,6S)-6-[4-[2-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]ethoxy]ethylamino]-4-oxobutoxy]-4,5-dibenzoyloxy-2-[[2-cyanoethoxy(2-isocyanoethoxy)phosphoryl]oxymethyl]oxan-3-yl] benzoate
CID 153317737
prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate
CID 15867920

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate (CID 172513185) is [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is [C-]#[N+]CCOP(OC1[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1OCc1cn(CCc2cncn2COC(=O)C(C)(C)C)nn1)N(C(C)C)C(C)C.
What is the InChIKey of [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZBZOYPSOSJQDRY-SYWMUKLXSA-N. The full InChI is InChI=1S/C61H71N12O10P/c1-41(2)73(42(3)4)84(81-32-30-62-8)83-53-51(36-80-61(44-19-15-12-16-20-44,45-21-25-49(76-9)26-22-45)46-23-27-50(77-10)28-24-46)82-58(72-39-66-52-55(64-37-65-56(52)72)67-57(74)43-17-13-11-14-18-43)54(53)78-35-47-34-71(69-68-47)31-29-48-33-63-38-70(48)40-79-59(75)60(5,6)7/h11-28,33-34,37-39,41-42,51,53-54,58H,29-32,35-36,40H2,1-7,9-10H3,(H,64,65,67,74)/t51-,53?,54+,58-,84?/m1/s1.
What are the key properties of [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate?
[5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1163.29 g/mol, XLogP of 9.83, 27 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[[(2R,3S,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]oxymethyl]triazol-1-yl]ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 172513185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).