3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one

C43H50N6O6Si — CID 140822394

IUPAC3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc[nH]c5=O)ncnc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H50N6O6Si/c1-42(2,3)56(6,7)55-35-24-37(49-28-48-38-39(46-27-47-40(38)49)45-25-29-12-11-23-44-41(29)50)54-36(35)26-53-43(30-13-9-8-10-14-30,31-15-19-33(51-4)20-16-31)32-17-21-34(52-5)22-18-32/h8-23,27-28,35-37H,24-26H2,1-7H3,(H,44,50)(H,45,46,47)/t35-,36+,37+/m0/s1
InChIKeyXTMXZKRJVOOUKO-HKIDPNTFSA-N
MW775.00 g/mol
LogP7.83
Rot. Bonds14

About 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one

3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one (PubChem CID 140822394) has the molecular formula C43H50N6O6Si and a molecular weight of 775.00 g/mol. Its IUPAC name is 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one
PubChem CID140822394
Molecular FormulaC43H50N6O6Si
Molecular Weight775.00 g/mol
Exact Mass774.36
IUPAC Name3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc[nH]c5=O)ncnc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H50N6O6Si/c1-42(2,3)56(6,7)55-35-24-37(49-28-48-38-39(46-27-47-40(38)49)45-25-29-12-11-23-44-41(29)50)54-36(35)26-53-43(30-13-9-8-10-14-30,31-15-19-33(51-4)20-16-31)32-17-21-34(52-5)22-18-32/h8-23,27-28,35-37H,24-26H2,1-7H3,(H,44,50)(H,45,46,47)/t35-,36+,37+/m0/s1
InChIKeyXTMXZKRJVOOUKO-HKIDPNTFSA-N
XLogP7.83
TPSA134.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.00
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one with MolForge

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Related Compounds

2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide
CID 140822380
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 16721538
N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 134885541
9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine
CID 174058210
N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 134897175
9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 137309172
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 100937071
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,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949

Frequently Asked Questions

What is the IUPAC name of 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one (CID 140822394) is 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc[nH]c5=O)ncnc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The InChIKey is XTMXZKRJVOOUKO-HKIDPNTFSA-N. The full InChI is InChI=1S/C43H50N6O6Si/c1-42(2,3)56(6,7)55-35-24-37(49-28-48-38-39(46-27-47-40(38)49)45-25-29-12-11-23-44-41(29)50)54-36(35)26-53-43(30-13-9-8-10-14-30,31-15-19-33(51-4)20-16-31)32-17-21-34(52-5)22-18-32/h8-23,27-28,35-37H,24-26H2,1-7H3,(H,44,50)(H,45,46,47)/t35-,36+,37+/m0/s1.
What are the key properties of 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one?
3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one has a molecular weight of 775.00 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 140822394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).