N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide

C42H50F2N4O6Si — CID 156787172

IUPACN-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(F)c4c(NC(=O)C(C)C)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H50F2N4O6Si/c1-26(2)39(49)47-37-34-32(43)23-48(38(34)46-25-45-37)40-36(54-55(8,9)41(3,4)5)35(44)33(53-40)24-52-42(27-13-11-10-12-14-27,28-15-19-30(50-6)20-16-28)29-17-21-31(51-7)22-18-29/h10-23,25-26,33,35-36,40H,24H2,1-9H3,(H,45,46,47,49)/t33-,35?,36-,40-/m1/s1
InChIKeyOYKOYSOPBPCHFR-KUEJTCQSSA-N
MW772.97 g/mol
LogP8.82
Rot. Bonds13

About N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide

N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide (PubChem CID 156787172) has the molecular formula C42H50F2N4O6Si and a molecular weight of 772.97 g/mol. Its IUPAC name is N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide
PubChem CID156787172
Molecular FormulaC42H50F2N4O6Si
Molecular Weight772.97 g/mol
Exact Mass772.35
IUPAC NameN-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(F)c4c(NC(=O)C(C)C)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H50F2N4O6Si/c1-26(2)39(49)47-37-34-32(43)23-48(38(34)46-25-45-37)40-36(54-55(8,9)41(3,4)5)35(44)33(53-40)24-52-42(27-13-11-10-12-14-27,28-15-19-30(50-6)20-16-28)29-17-21-31(51-7)22-18-29/h10-23,25-26,33,35-36,40H,24H2,1-9H3,(H,45,46,47,49)/t33-,35?,36-,40-/m1/s1
InChIKeyOYKOYSOPBPCHFR-KUEJTCQSSA-N
XLogP8.82
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide with MolForge

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Related Compounds

[(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
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-[(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
tert-butyl N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-chloropurin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140883794
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
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
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
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 11320559
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
N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
CID 68825848

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide (CID 156787172) is N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(F)c4c(NC(=O)C(C)C)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)C2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is OYKOYSOPBPCHFR-KUEJTCQSSA-N. The full InChI is InChI=1S/C42H50F2N4O6Si/c1-26(2)39(49)47-37-34-32(43)23-48(38(34)46-25-45-37)40-36(54-55(8,9)41(3,4)5)35(44)33(53-40)24-52-42(27-13-11-10-12-14-27,28-15-19-30(50-6)20-16-28)29-17-21-31(51-7)22-18-29/h10-23,25-26,33,35-36,40H,24H2,1-9H3,(H,45,46,47,49)/t33-,35?,36-,40-/m1/s1.
What are the key properties of N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide?
N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 772.97 g/mol, XLogP of 8.82, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 156787172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).