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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C47H53FN13O14P — CID 155613891

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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCOP(=O)(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/C47H53FN13O14P/c1-47(2,3)74-46(67)59(6)19-18-58(5)45(66)73-36-34(63)30(72-44(36)61-26-55-33-38(51-24-53-40(33)61)57-42(65)28-15-11-8-12-16-28)22-70-76(68,69-20-17-49-4)75-35-29(21-62)71-43(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-,76?/m1/s1
InChIKeyRPKWUGCEPYWBEL-GVLMAGDGSA-N
MW1073.99 g/mol
LogP4.41
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)phosphoryl]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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 155613891) has the molecular formula C47H53FN13O14P and a molecular weight of 1073.99 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)phosphoryl]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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID155613891
Molecular FormulaC47H53FN13O14P
Molecular Weight1073.99 g/mol
Exact Mass1073.36
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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCOP(=O)(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/C47H53FN13O14P/c1-47(2,3)74-46(67)59(6)19-18-58(5)45(66)73-36-34(63)30(72-44(36)61-26-55-33-38(51-24-53-40(33)61)57-42(65)28-15-11-8-12-16-28)22-70-76(68,69-20-17-49-4)75-35-29(21-62)71-43(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-,76?/m1/s1
InChIKeyRPKWUGCEPYWBEL-GVLMAGDGSA-N
XLogP4.41
TPSA312.52 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.99
LogP ≤ 54.41
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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(4S)-3-carbamoyl-4-(pyridin-4-ylcarbonyl)-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
CID 449263
Isoniazid-NAD
CID 71717931
N6-Benzoyladenosine
CID 11728391
N(6)-benzoyl-cyclic AMP
CID 3036904
Ins49266
CID 91827342
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl] phosphate
CID 72200009
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]benzamide
CID 10575009
5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
CID 44517657
Nucleoside, A2
CID 71463368
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-3-fluoro-4-methyl-benzamide
CID 10917670
N-[(R)-5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-4-methyl-benzamide
CID 44348516
[(3S)-3-amino-4-[[4-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylazaniumyl]butanoyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-dimethylazanium;2,2,2-trifluoroacetic acid;diiodide
CID 57390213

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)phosphoryl]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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 155613891) 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)phosphoryl]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)phosphoryl]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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is [C-]#[N+]CCOP(=O)(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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is RPKWUGCEPYWBEL-GVLMAGDGSA-N. The full InChI is InChI=1S/C47H53FN13O14P/c1-47(2,3)74-46(67)59(6)19-18-58(5)45(66)73-36-34(63)30(72-44(36)61-26-55-33-38(51-24-53-40(33)61)57-42(65)28-15-11-8-12-16-28)22-70-76(68,69-20-17-49-4)75-35-29(21-62)71-43(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-,76?/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)phosphoryl]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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1073.99 g/mol, XLogP of 4.41, 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)phosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155613891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).