N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

C43H49N6O7PSSi — CID 177098030

IUPACN-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCCCOc1cc[nH+]c([C@@H](C)OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C43H49N6O7PSSi/c1-6-24-52-32-22-23-44-35(25-32)30(2)55-57(51,58)53-27-37-36(56-59(43(3,4)5,33-18-12-8-13-19-33)34-20-14-9-15-21-34)26-38(54-37)49-29-47-39-40(45-28-46-41(39)49)48-42(50)31-16-10-7-11-17-31/h7-23,25,28-30,36-38H,6,24,26-27H2,1-5H3,(H,51,58)(H,45,46,48,50)/t30-,36+,37-,38-,57?/m1/s1
InChIKeyGKGFFHZPTVXAGG-OIPUBADMSA-N
MW853.03 g/mol
LogP6.29
Rot. Bonds16

About N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 177098030) has the molecular formula C43H49N6O7PSSi and a molecular weight of 853.03 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID177098030
Molecular FormulaC43H49N6O7PSSi
Molecular Weight853.03 g/mol
Exact Mass852.29
IUPAC NameN-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCCCOc1cc[nH+]c([C@@H](C)OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C43H49N6O7PSSi/c1-6-24-52-32-22-23-44-35(25-32)30(2)55-57(51,58)53-27-37-36(56-59(43(3,4)5,33-18-12-8-13-19-33)34-20-14-9-15-21-34)26-38(54-37)49-29-47-39-40(45-28-46-41(39)49)48-42(50)31-16-10-7-11-17-31/h7-23,25,28-30,36-38H,6,24,26-27H2,1-5H3,(H,51,58)(H,45,46,48,50)/t30-,36+,37-,38-,57?/m1/s1
InChIKeyGKGFFHZPTVXAGG-OIPUBADMSA-N
XLogP6.29
TPSA156.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.03
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 175861640
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methanolate;tributylstannanylium
CID 11657816
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388
[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate
CID 165063455
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (CID 177098030) is N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is CCCOc1cc[nH+]c([C@@H](C)OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is GKGFFHZPTVXAGG-OIPUBADMSA-N. The full InChI is InChI=1S/C43H49N6O7PSSi/c1-6-24-52-32-22-23-44-35(25-32)30(2)55-57(51,58)53-27-37-36(56-59(43(3,4)5,33-18-12-8-13-19-33)34-20-14-9-15-21-34)26-38(54-37)49-29-47-39-40(45-28-46-41(39)49)48-42(50)31-16-10-7-11-17-31/h7-23,25,28-30,36-38H,6,24,26-27H2,1-5H3,(H,51,58)(H,45,46,48,50)/t30-,36+,37-,38-,57?/m1/s1.
What are the key properties of N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 853.03 g/mol, XLogP of 6.29, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[oxido-[(1R)-1-(4-propoxypyridin-1-ium-2-yl)ethoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 177098030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).