2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one

C46H41N5O4Si2 — CID 136717456

IUPAC2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C46H41N5O4Si2/c47-46-49-44-43(45(52)50-46)48-33-51(44)42-31-40(55-57(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)41(54-42)32-53-56(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,33,40-42H,31-32H2,(H3,47,49,50,52)/t40-,41+,42+/m0/s1
InChIKeyVXSGEEGIBQYDFG-FEWNNGCESA-N
MW784.04 g/mol
LogP3.73
Rot. Bonds12

About 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136717456) has the molecular formula C46H41N5O4Si2 and a molecular weight of 784.04 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID136717456
Molecular FormulaC46H41N5O4Si2
Molecular Weight784.04 g/mol
Exact Mass783.27
IUPAC Name2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C46H41N5O4Si2/c47-46-49-44-43(45(52)50-46)48-33-51(44)42-31-40(55-57(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)41(54-42)32-53-56(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,33,40-42H,31-32H2,(H3,47,49,50,52)/t40-,41+,42+/m0/s1
InChIKeyVXSGEEGIBQYDFG-FEWNNGCESA-N
XLogP3.73
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.04
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136716474
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane
CID 159668421
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 135990397
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136717456) is 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is VXSGEEGIBQYDFG-FEWNNGCESA-N. The full InChI is InChI=1S/C46H41N5O4Si2/c47-46-49-44-43(45(52)50-46)48-33-51(44)42-31-40(55-57(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)41(54-42)32-53-56(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,33,40-42H,31-32H2,(H3,47,49,50,52)/t40-,41+,42+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 784.04 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136717456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).