tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C86H112N10O13Si2 — CID 162454180

IUPACtert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(C(Nc2nc(=O)n([C@@H]3C[C@H](O)[C@@H](CO)O3)cc2CCN(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]2O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccc(OC)cc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C86H112N10O13Si2/c1-81(2,3)106-78(99)66(90-80(101)107-82(4,5)6)48-50-94(49-47-57-52-95(70-51-67(98)69(54-97)104-70)79(100)91-74(57)92-85(58-31-23-19-24-32-58,59-33-25-20-26-34-59)62-39-43-64(102-13)44-40-62)53-68-72(108-110(15,16)83(7,8)9)73(109-111(17,18)84(10,11)12)77(105-68)96-56-89-71-75(87-55-88-76(71)96)93-86(60-35-27-21-28-36-60,61-37-29-22-30-38-61)63-41-45-65(103-14)46-42-63/h19-46,52,55-56,66-70,72-73,77,97-98H,47-51,53-54H2,1-18H3,(H,90,101)(H,87,88,93)(H,91,92,100)/t66-,67-,68+,69+,70-,72+,73+,77+/m0/s1
InChIKeyFTJNKAPDHSMWGD-WOUHIVGDSA-N
MW1550.07 g/mol
LogP14.70
Rot. Bonds29

About tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 162454180) has the molecular formula C86H112N10O13Si2 and a molecular weight of 1550.07 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID162454180
Molecular FormulaC86H112N10O13Si2
Molecular Weight1550.07 g/mol
Exact Mass1548.79
IUPAC Nametert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccc(C(Nc2nc(=O)n([C@@H]3C[C@H](O)[C@@H](CO)O3)cc2CCN(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]2O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccc(OC)cc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C86H112N10O13Si2/c1-81(2,3)106-78(99)66(90-80(101)107-82(4,5)6)48-50-94(49-47-57-52-95(70-51-67(98)69(54-97)104-70)79(100)91-74(57)92-85(58-31-23-19-24-32-58,59-33-25-20-26-34-59)62-39-43-64(102-13)44-40-62)53-68-72(108-110(15,16)83(7,8)9)73(109-111(17,18)84(10,11)12)77(105-68)96-56-89-71-75(87-55-88-76(71)96)93-86(60-35-27-21-28-36-60,61-37-29-22-30-38-61)63-41-45-65(103-14)46-42-63/h19-46,52,55-56,66-70,72-73,77,97-98H,47-51,53-54H2,1-18H3,(H,90,101)(H,87,88,93)(H,91,92,100)/t66-,67-,68+,69+,70-,72+,73+,77+/m0/s1
InChIKeyFTJNKAPDHSMWGD-WOUHIVGDSA-N
XLogP14.70
TPSA266.26 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.07
LogP ≤ 514.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 172719203
[(2R,3S,5S)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-5-[2-[[4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]ethyl]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 156564586
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
tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 166047771
9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate
CID 161369390
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
CID 59637401
[(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
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 57395256

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 162454180) is tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1ccc(C(Nc2nc(=O)n([C@@H]3C[C@H](O)[C@@H](CO)O3)cc2CCN(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@H]2O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccc(OC)cc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FTJNKAPDHSMWGD-WOUHIVGDSA-N. The full InChI is InChI=1S/C86H112N10O13Si2/c1-81(2,3)106-78(99)66(90-80(101)107-82(4,5)6)48-50-94(49-47-57-52-95(70-51-67(98)69(54-97)104-70)79(100)91-74(57)92-85(58-31-23-19-24-32-58,59-33-25-20-26-34-59)62-39-43-64(102-13)44-40-62)53-68-72(108-110(15,16)83(7,8)9)73(109-111(17,18)84(10,11)12)77(105-68)96-56-89-71-75(87-55-88-76(71)96)93-86(60-35-27-21-28-36-60,61-37-29-22-30-38-61)63-41-45-65(103-14)46-42-63/h19-46,52,55-56,66-70,72-73,77,97-98H,47-51,53-54H2,1-18H3,(H,90,101)(H,87,88,93)(H,91,92,100)/t66-,67-,68+,69+,70-,72+,73+,77+/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1550.07 g/mol, XLogP of 14.70, 29 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 162454180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).