[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate

C37H50N6O5Si — CID 151955226

IUPAC[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate
SMILESCC(C)N1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@](COC(=O)c2ccccc2)(CO[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C37H50N6O5Si/c1-25(2)42-19-31(43-24-40-32-33(38-23-39-34(32)43)41-35(44)29-15-11-9-12-16-29)48-37(20-42,21-46-36(45)30-17-13-10-14-18-30)22-47-49(26(3)4,27(5)6)28(7)8/h9-18,23-28,31H,19-22H2,1-8H3,(H,38,39,41,44)/t31-,37+/m1/s1
InChIKeyTXMKMNUAAOTQMI-XLNFBEDTSA-N
MW686.93 g/mol
LogP7.11
Rot. Bonds13

About [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate

[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate (PubChem CID 151955226) has the molecular formula C37H50N6O5Si and a molecular weight of 686.93 g/mol. Its IUPAC name is [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate
PubChem CID151955226
Molecular FormulaC37H50N6O5Si
Molecular Weight686.93 g/mol
Exact Mass686.36
IUPAC Name[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate
SMILESCC(C)N1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@](COC(=O)c2ccccc2)(CO[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C37H50N6O5Si/c1-25(2)42-19-31(43-24-40-32-33(38-23-39-34(32)43)41-35(44)29-15-11-9-12-16-29)48-37(20-42,21-46-36(45)30-17-13-10-14-18-30)22-47-49(26(3)4,27(5)6)28(7)8/h9-18,23-28,31H,19-22H2,1-8H3,(H,38,39,41,44)/t31-,37+/m1/s1
InChIKeyTXMKMNUAAOTQMI-XLNFBEDTSA-N
XLogP7.11
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-bromooxolan-2-yl]methyl benzoate
CID 101448910
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-benzoyloxy-4-[(2R,5R)-3,4-diacetyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-yl]oxyoxolan-2-yl]methyl benzoate
CID 134952704
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 126666370
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509649
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
CID 71812556
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide
CID 175677736
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate?
The IUPAC name of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate (CID 151955226) is [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate?
The canonical SMILES for [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate is CC(C)N1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@](COC(=O)c2ccccc2)(CO[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate?
The InChIKey is TXMKMNUAAOTQMI-XLNFBEDTSA-N. The full InChI is InChI=1S/C37H50N6O5Si/c1-25(2)42-19-31(43-24-40-32-33(38-23-39-34(32)43)41-35(44)29-15-11-9-12-16-29)48-37(20-42,21-46-36(45)30-17-13-10-14-18-30)22-47-49(26(3)4,27(5)6)28(7)8/h9-18,23-28,31H,19-22H2,1-8H3,(H,38,39,41,44)/t31-,37+/m1/s1.
What are the key properties of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate?
[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate has a molecular weight of 686.93 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate is sourced from PubChem (CID 151955226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).