[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid

C44H50N5O9PSi — CID 174995481

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2P(=O)(O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H50N5O9PSi/c1-43(2,3)60(6,7)58-37-38(59(51,52)53)35(57-42(37)49-28-47-36-39(45-27-46-40(36)49)48-41(50)29-14-10-8-11-15-29)26-56-44(30-16-12-9-13-17-30,31-18-22-33(54-4)23-19-31)32-20-24-34(55-5)25-21-32/h8-25,27-28,35,37-38,42H,26H2,1-7H3,(H2,51,52,53)(H,45,46,48,50)/t35-,37+,38-,42-/m1/s1
InChIKeyVRMOVVVTSJWTIO-OYQUPYODSA-N
MW851.97 g/mol
LogP7.94
Rot. Bonds14

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid (PubChem CID 174995481) has the molecular formula C44H50N5O9PSi and a molecular weight of 851.97 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
PubChem CID174995481
Molecular FormulaC44H50N5O9PSi
Molecular Weight851.97 g/mol
Exact Mass851.31
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2P(=O)(O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H50N5O9PSi/c1-43(2,3)60(6,7)58-37-38(59(51,52)53)35(57-42(37)49-28-47-36-39(45-27-46-40(36)49)48-41(50)29-14-10-8-11-15-29)26-56-44(30-16-12-9-13-17-30,31-18-22-33(54-4)23-19-31)32-20-24-34(55-5)25-21-32/h8-25,27-28,35,37-38,42H,26H2,1-7H3,(H2,51,52,53)(H,45,46,48,50)/t35-,37+,38-,42-/m1/s1
InChIKeyVRMOVVVTSJWTIO-OYQUPYODSA-N
XLogP7.94
TPSA176.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.97
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid with MolForge

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Related Compounds

N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
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-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 67569655

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid (CID 174995481) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2P(=O)(O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid?
The InChIKey is VRMOVVVTSJWTIO-OYQUPYODSA-N. The full InChI is InChI=1S/C44H50N5O9PSi/c1-43(2,3)60(6,7)58-37-38(59(51,52)53)35(57-42(37)49-28-47-36-39(45-27-46-40(36)49)48-41(50)29-14-10-8-11-15-29)26-56-44(30-16-12-9-13-17-30,31-18-22-33(54-4)23-19-31)32-20-24-34(55-5)25-21-32/h8-25,27-28,35,37-38,42H,26H2,1-7H3,(H2,51,52,53)(H,45,46,48,50)/t35-,37+,38-,42-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid has a molecular weight of 851.97 g/mol, XLogP of 7.94, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid is sourced from PubChem (CID 174995481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).