tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C47H53FN13O13PS — CID 155613888

IUPACtert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[C@@H]1O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C47H53FN13O13PS/c1-47(2,3)73-46(67)59(6)19-18-58(5)45(66)72-36-34(63)30(71-44(36)61-26-55-33-38(51-24-53-40(33)61)57-42(65)28-15-11-8-12-16-28)22-69-75(76,68-20-17-49-4)74-35-29(21-62)70-43(31(35)48)60-25-54-32-37(50-23-52-39(32)60)56-41(64)27-13-9-7-10-14-27/h7-16,23-26,29-31,34-36,43-44,62-63H,17-22H2,1-3,5-6H3,(H,50,52,56,64)(H,51,53,57,65)/t29-,30-,31-,34-,35-,36-,43-,44-,75?/m1/s1
InChIKeyHCNPDFGIZPKVIE-HWTJDYNPSA-N
MW1090.06 g/mol
LogP4.52
Rot. Bonds19

About tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 155613888) has the molecular formula C47H53FN13O13PS and a molecular weight of 1090.06 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID155613888
Molecular FormulaC47H53FN13O13PS
Molecular Weight1090.06 g/mol
Exact Mass1089.33
IUPAC Nametert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[C@@H]1O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C47H53FN13O13PS/c1-47(2,3)73-46(67)59(6)19-18-58(5)45(66)72-36-34(63)30(71-44(36)61-26-55-33-38(51-24-53-40(33)61)57-42(65)28-15-11-8-12-16-28)22-69-75(76,68-20-17-49-4)74-35-29(21-62)70-43(31(35)48)60-25-54-32-37(50-23-52-39(32)60)56-41(64)27-13-9-7-10-14-27/h7-16,23-26,29-31,34-36,43-44,62-63H,17-22H2,1-3,5-6H3,(H,50,52,56,64)(H,51,53,57,65)/t29-,30-,31-,34-,35-,36-,43-,44-,75?/m1/s1
InChIKeyHCNPDFGIZPKVIE-HWTJDYNPSA-N
XLogP4.52
TPSA295.45 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.06
LogP ≤ 54.52
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'}

Analyze tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen carbonate
CID 157217520
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(deuteriomethyl)-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane
CID 158904069
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
[5-[[[3-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)-2-methylcyclopentyl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 158883668
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159264295
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 155613888) is tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[C@@H]1O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is HCNPDFGIZPKVIE-HWTJDYNPSA-N. The full InChI is InChI=1S/C47H53FN13O13PS/c1-47(2,3)73-46(67)59(6)19-18-58(5)45(66)72-36-34(63)30(71-44(36)61-26-55-33-38(51-24-53-40(33)61)57-42(65)28-15-11-8-12-16-28)22-69-75(76,68-20-17-49-4)74-35-29(21-62)70-43(31(35)48)60-25-54-32-37(50-23-52-39(32)60)56-41(64)27-13-9-7-10-14-27/h7-16,23-26,29-31,34-36,43-44,62-63H,17-22H2,1-3,5-6H3,(H,50,52,56,64)(H,51,53,57,65)/t29-,30-,31-,34-,35-,36-,43-,44-,75?/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1090.06 g/mol, XLogP of 4.52, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155613888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).