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

C46H57ClFN5O8Si — CID 140883794

IUPACtert-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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H57ClFN5O8Si/c1-43(2,3)59-41(54)53(42(55)60-44(4,5)6)38-35-37(50-40(47)51-38)52(28-49-35)39-36(61-62(11,12)45(7,8)9)34(48)33(58-39)27-57-46(29-19-15-13-16-20-29,30-21-17-14-18-22-30)31-23-25-32(56-10)26-24-31/h13-26,28,33-34,36,39H,27H2,1-12H3/t33-,34-,36-,39-/m1/s1
InChIKeyPCBHZLSOAMJSDV-ZXZAZSCLSA-N
MW890.53 g/mol
LogP10.80
Rot. Bonds11

About 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

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 (PubChem CID 140883794) has the molecular formula C46H57ClFN5O8Si and a molecular weight of 890.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140883794
Molecular FormulaC46H57ClFN5O8Si
Molecular Weight890.53 g/mol
Exact Mass889.36
IUPAC Nametert-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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H57ClFN5O8Si/c1-43(2,3)59-41(54)53(42(55)60-44(4,5)6)38-35-37(50-40(47)51-38)52(28-49-35)39-36(61-62(11,12)45(7,8)9)34(48)33(58-39)27-57-46(29-19-15-13-16-20-29,30-21-17-14-18-22-30)31-23-25-32(56-10)26-24-31/h13-26,28,33-34,36,39H,27H2,1-12H3/t33-,34-,36-,39-/m1/s1
InChIKeyPCBHZLSOAMJSDV-ZXZAZSCLSA-N
XLogP10.80
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.53
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[(2R,3R,4R,5S)-4-azido-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-chloropurin-6-amine
CID 140850992
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide
CID 164586582
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
diethyl 2-[[(2S,3R,4R,5R)-3-azido-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 140851001
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
[(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
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
7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3H-imidazo[4,5-d]triazin-4-one
CID 135466907
[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
CID 135156838
diethyl 2-benzyl-2-[[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]propanedioate
CID 134326671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is PCBHZLSOAMJSDV-ZXZAZSCLSA-N. The full InChI is InChI=1S/C46H57ClFN5O8Si/c1-43(2,3)59-41(54)53(42(55)60-44(4,5)6)38-35-37(50-40(47)51-38)52(28-49-35)39-36(61-62(11,12)45(7,8)9)34(48)33(58-39)27-57-46(29-19-15-13-16-20-29,30-21-17-14-18-22-30)31-23-25-32(56-10)26-24-31/h13-26,28,33-34,36,39H,27H2,1-12H3/t33-,34-,36-,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 890.53 g/mol, XLogP of 10.80, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140883794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).