2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one

C23H38N6O5Si — CID 174144142

IUPAC2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C23H38N6O5Si/c1-7-15-14(12-16(30)28-8-10-32-11-9-28)18(34-35(5,6)23(2,3)4)21(33-15)29-13-25-17-19(29)26-22(24)27-20(17)31/h13-15,18,21H,7-12H2,1-6H3,(H3,24,26,27,31)/t14-,15-,18-,21-/m1/s1
InChIKeyNJSXZTKMIUPZCS-GEPFMOHWSA-N
MW506.68 g/mol
LogP2.26
Rot. Bonds6

About 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 174144142) has the molecular formula C23H38N6O5Si and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID174144142
Molecular FormulaC23H38N6O5Si
Molecular Weight506.68 g/mol
Exact Mass506.27
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)N1CCOCC1
InChIInChI=1S/C23H38N6O5Si/c1-7-15-14(12-16(30)28-8-10-32-11-9-28)18(34-35(5,6)23(2,3)4)21(33-15)29-13-25-17-19(29)26-22(24)27-20(17)31/h13-15,18,21H,7-12H2,1-6H3,(H3,24,26,27,31)/t14-,15-,18-,21-/m1/s1
InChIKeyNJSXZTKMIUPZCS-GEPFMOHWSA-N
XLogP2.26
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R,4S)-3-hydroxy-5-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one
CID 170196615
2-amino-9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydrazinyloxolan-2-yl]-1H-purin-6-one
CID 137059272
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
2-amino-9-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 176589166
9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 160540373
2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 152712704
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate
CID 136775486
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one (CID 174144142) is 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)N1CCOCC1.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is NJSXZTKMIUPZCS-GEPFMOHWSA-N. The full InChI is InChI=1S/C23H38N6O5Si/c1-7-15-14(12-16(30)28-8-10-32-11-9-28)18(34-35(5,6)23(2,3)4)21(33-15)29-13-25-17-19(29)26-22(24)27-20(17)31/h13-15,18,21H,7-12H2,1-6H3,(H3,24,26,27,31)/t14-,15-,18-,21-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 506.68 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 174144142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).