methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate

C40H72N6O6Si — CID 166470343

IUPACmethyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate
SMILESCCCCCCN(CCCCCCCCCCCCCCCC(=O)OC)OC[C@]12COC(C1O[Si](C)(C)C(C)(C)C)[C@H](n1cnc3c(N)ncnc31)O2
InChIInChI=1S/C40H72N6O6Si/c1-8-9-10-23-26-45(27-24-21-19-17-15-13-11-12-14-16-18-20-22-25-32(47)48-5)50-29-40-28-49-34(35(40)52-53(6,7)39(2,3)4)38(51-40)46-31-44-33-36(41)42-30-43-37(33)46/h30-31,34-35,38H,8-29H2,1-7H3,(H2,41,42,43)/t34?,35?,38-,40-/m1/s1
InChIKeyRVEJVQLVJNNDFW-ZPTAPVDVSA-N
MW761.14 g/mol
LogP8.91
Rot. Bonds27

About methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate

methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate (PubChem CID 166470343) has the molecular formula C40H72N6O6Si and a molecular weight of 761.14 g/mol. Its IUPAC name is methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate.

Molecular Properties

Compound Namemethyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate
PubChem CID166470343
Molecular FormulaC40H72N6O6Si
Molecular Weight761.14 g/mol
Exact Mass760.53
IUPAC Namemethyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate
SMILESCCCCCCN(CCCCCCCCCCCCCCCC(=O)OC)OC[C@]12COC(C1O[Si](C)(C)C(C)(C)C)[C@H](n1cnc3c(N)ncnc31)O2
InChIInChI=1S/C40H72N6O6Si/c1-8-9-10-23-26-45(27-24-21-19-17-15-13-11-12-14-16-18-20-22-25-32(47)48-5)50-29-40-28-49-34(35(40)52-53(6,7)39(2,3)4)38(51-40)46-31-44-33-36(41)42-30-43-37(33)46/h30-31,34-35,38H,8-29H2,1-7H3,(H2,41,42,43)/t34?,35?,38-,40-/m1/s1
InChIKeyRVEJVQLVJNNDFW-ZPTAPVDVSA-N
XLogP8.91
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.14
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate with MolForge

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Related Compounds

9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
CID 158745097
[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate
CID 174010666
[[(1R,3R,4S,7S)-3-(6-aminopurin-9-yl)-7-fluoro-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125328
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] butanoate
CID 146018021
[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid
CID 167133280
9-[(2R,3R,4S,5Z)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(tributylstannylmethylidene)oxolan-2-yl]purin-6-amine
CID 12994316

Frequently Asked Questions

What is the IUPAC name of methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate?
The IUPAC name of methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate (CID 166470343) is methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate.
What is the SMILES notation for methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate?
The canonical SMILES for methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate is CCCCCCN(CCCCCCCCCCCCCCCC(=O)OC)OC[C@]12COC(C1O[Si](C)(C)C(C)(C)C)[C@H](n1cnc3c(N)ncnc31)O2.
What is the InChIKey of methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate?
The InChIKey is RVEJVQLVJNNDFW-ZPTAPVDVSA-N. The full InChI is InChI=1S/C40H72N6O6Si/c1-8-9-10-23-26-45(27-24-21-19-17-15-13-11-12-14-16-18-20-22-25-32(47)48-5)50-29-40-28-49-34(35(40)52-53(6,7)39(2,3)4)38(51-40)46-31-44-33-36(41)42-30-43-37(33)46/h30-31,34-35,38H,8-29H2,1-7H3,(H2,41,42,43)/t34?,35?,38-,40-/m1/s1.
What are the key properties of methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate?
methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate has a molecular weight of 761.14 g/mol, XLogP of 8.91, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate is sourced from PubChem (CID 166470343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).