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

C36H41ClN8O4Si — CID 140850992

IUPAC9-[(2R,3R,4R,5S)-4-azido-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-chloropurin-6-amine
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H41ClN8O4Si/c1-35(2,3)50(5,6)49-30-28(43-44-39)27(48-33(30)45-22-40-29-31(38)41-34(37)42-32(29)45)21-47-36(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(46-4)20-18-25/h7-20,22,27-28,30,33H,21H2,1-6H3,(H2,38,41,42)/t27-,28-,30-,33-/m1/s1
InChIKeyNZBJPWYDEHDKLM-GWDKBUGCSA-N
MW713.32 g/mol
LogP8.05
Rot. Bonds11

About 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

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 (PubChem CID 140850992) has the molecular formula C36H41ClN8O4Si and a molecular weight of 713.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(2R,3R,4R,5S)-4-azido-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-chloropurin-6-amine
PubChem CID140850992
Molecular FormulaC36H41ClN8O4Si
Molecular Weight713.32 g/mol
Exact Mass712.27
IUPAC Name9-[(2R,3R,4R,5S)-4-azido-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-chloropurin-6-amine
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H41ClN8O4Si/c1-35(2,3)50(5,6)49-30-28(43-44-39)27(48-33(30)45-22-40-29-31(38)41-34(37)42-32(29)45)21-47-36(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(46-4)20-18-25/h7-20,22,27-28,30,33H,21H2,1-6H3,(H2,38,41,42)/t27-,28-,30-,33-/m1/s1
InChIKeyNZBJPWYDEHDKLM-GWDKBUGCSA-N
XLogP8.05
TPSA155.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.32
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine
CID 174058210
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
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
[(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
9-[(2R,4S,5R)-4-azido-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-amine
CID 159630794
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
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
diethyl 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135182333
diethyl 2-[[(2S,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
CID 135156721
(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxolan-3-ol
CID 167580905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is NZBJPWYDEHDKLM-GWDKBUGCSA-N. The full InChI is InChI=1S/C36H41ClN8O4Si/c1-35(2,3)50(5,6)49-30-28(43-44-39)27(48-33(30)45-22-40-29-31(38)41-34(37)42-32(29)45)21-47-36(23-13-9-7-10-14-23,24-15-11-8-12-16-24)25-17-19-26(46-4)20-18-25/h7-20,22,27-28,30,33H,21H2,1-6H3,(H2,38,41,42)/t27-,28-,30-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 713.32 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140850992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).