[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C23H33N5O6SSi — CID 135897802

IUPAC[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H33N5O6SSi/c1-14-7-9-15(10-8-14)35(30,31)32-12-17-16(34-36(5,6)23(2,3)4)11-18(33-17)28-13-25-19-20(28)26-22(24)27-21(19)29/h7-10,13,16-18H,11-12H2,1-6H3,(H3,24,26,27,29)/t16-,17+,18+/m0/s1
InChIKeyPYTCDQFFXQBTRF-RCCFBDPRSA-N
MW535.70 g/mol
LogP3.09
Rot. Bonds7

About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 135897802) has the molecular formula C23H33N5O6SSi and a molecular weight of 535.70 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID135897802
Molecular FormulaC23H33N5O6SSi
Molecular Weight535.70 g/mol
Exact Mass535.19
IUPAC Name[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H33N5O6SSi/c1-14-7-9-15(10-8-14)35(30,31)32-12-17-16(34-36(5,6)23(2,3)4)11-18(33-17)28-13-25-19-20(28)26-22(24)27-21(19)29/h7-10,13,16-18H,11-12H2,1-6H3,(H3,24,26,27,29)/t16-,17+,18+/m0/s1
InChIKeyPYTCDQFFXQBTRF-RCCFBDPRSA-N
XLogP3.09
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136717456
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101349845
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 135990397
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135540571
2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-dihexylsilyl]oxymethyl]-4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 136784465
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 135897802) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PYTCDQFFXQBTRF-RCCFBDPRSA-N. The full InChI is InChI=1S/C23H33N5O6SSi/c1-14-7-9-15(10-8-14)35(30,31)32-12-17-16(34-36(5,6)23(2,3)4)11-18(33-17)28-13-25-19-20(28)26-22(24)27-21(19)29/h7-10,13,16-18H,11-12H2,1-6H3,(H3,24,26,27,29)/t16-,17+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 535.70 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135897802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).