N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C41H50FN5O6SSi — CID 140772390

IUPACN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC[C@H]2S[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H50FN5O6SSi/c1-25(2)36(48)45-39-44-35-33(37(49)46-39)43-24-47(35)38-34(53-55(8,9)40(3,4)5)32(42)31(54-38)23-52-41(26-13-11-10-12-14-26,27-15-19-29(50-6)20-16-27)28-17-21-30(51-7)22-18-28/h10-22,24-25,31-32,34,38H,23H2,1-9H3,(H2,44,45,46,48,49)/t31-,32+,34-,38-/m1/s1
InChIKeyBZHCJYYOMRKMTN-NBDZSGHQSA-N
MW788.03 g/mol
LogP8.08
Rot. Bonds13

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 140772390) has the molecular formula C41H50FN5O6SSi and a molecular weight of 788.03 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID140772390
Molecular FormulaC41H50FN5O6SSi
Molecular Weight788.03 g/mol
Exact Mass787.32
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC[C@H]2S[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H50FN5O6SSi/c1-25(2)36(48)45-39-44-35-33(37(49)46-39)43-24-47(35)38-34(53-55(8,9)40(3,4)5)32(42)31(54-38)23-52-41(26-13-11-10-12-14-26,27-15-19-29(50-6)20-16-27)28-17-21-30(51-7)22-18-28/h10-22,24-25,31-32,34,38H,23H2,1-9H3,(H2,44,45,46,48,49)/t31-,32+,34-,38-/m1/s1
InChIKeyBZHCJYYOMRKMTN-NBDZSGHQSA-N
XLogP8.08
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.03
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxythiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174232706
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxythiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137102505
N-[9-[(1R,2S,3R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155685279
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxycyclopentyl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 144971382
bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;N-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158085659
N-[9-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137102569
[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate
CID 158154228
N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167279588
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 140772390) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@H]2S[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is BZHCJYYOMRKMTN-NBDZSGHQSA-N. The full InChI is InChI=1S/C41H50FN5O6SSi/c1-25(2)36(48)45-39-44-35-33(37(49)46-39)43-24-47(35)38-34(53-55(8,9)40(3,4)5)32(42)31(54-38)23-52-41(26-13-11-10-12-14-26,27-15-19-29(50-6)20-16-27)28-17-21-30(51-7)22-18-28/h10-22,24-25,31-32,34,38H,23H2,1-9H3,(H2,44,45,46,48,49)/t31-,32+,34-,38-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 788.03 g/mol, XLogP of 8.08, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorothiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 140772390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).