[2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

C26H39N5O5SSi — CID 58520497

IUPAC[2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCC[C@H]1O[C@@H](n2cnc3c(OS(=O)(=O)c4c(C)cc(C)cc4C)nc(N)nc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H39N5O5SSi/c1-10-18-19(36-38(8,9)26(5,6)7)13-20(34-18)31-14-28-21-23(31)29-25(27)30-24(21)35-37(32,33)22-16(3)11-15(2)12-17(22)4/h11-12,14,18-20H,10,13H2,1-9H3,(H2,27,29,30)/t18-,19?,20-/m1/s1
InChIKeyNOMMGBHVAGUDNV-YSSMNDQQSA-N
MW561.78 g/mol
LogP5.19
Rot. Bonds7

About [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

[2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 58520497) has the molecular formula C26H39N5O5SSi and a molecular weight of 561.78 g/mol. Its IUPAC name is [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
PubChem CID58520497
Molecular FormulaC26H39N5O5SSi
Molecular Weight561.78 g/mol
Exact Mass561.24
IUPAC Name[2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCC[C@H]1O[C@@H](n2cnc3c(OS(=O)(=O)c4c(C)cc(C)cc4C)nc(N)nc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H39N5O5SSi/c1-10-18-19(36-38(8,9)26(5,6)7)13-20(34-18)31-14-28-21-23(31)29-25(27)30-24(21)35-37(32,33)22-16(3)11-15(2)12-17(22)4/h11-12,14,18-20H,10,13H2,1-9H3,(H2,27,29,30)/t18-,19?,20-/m1/s1
InChIKeyNOMMGBHVAGUDNV-YSSMNDQQSA-N
XLogP5.19
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.78
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate with MolForge

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Related Compounds

9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine
CID 20656106
[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 11147198
[2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
CID 15540001
[(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
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 11114928
6-[tert-butyl(dimethyl)silyl]oxy-9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-2-amine
CID 174151405
4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile
CID 101489571
[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 16744034
[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 159170928
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-N-[(2-nitrophenyl)methyl]purin-6-amine
CID 58520484
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one
CID 102507017

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (CID 58520497) is [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is CC[C@H]1O[C@@H](n2cnc3c(OS(=O)(=O)c4c(C)cc(C)cc4C)nc(N)nc32)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is NOMMGBHVAGUDNV-YSSMNDQQSA-N. The full InChI is InChI=1S/C26H39N5O5SSi/c1-10-18-19(36-38(8,9)26(5,6)7)13-20(34-18)31-14-28-21-23(31)29-25(27)30-24(21)35-37(32,33)22-16(3)11-15(2)12-17(22)4/h11-12,14,18-20H,10,13H2,1-9H3,(H2,27,29,30)/t18-,19?,20-/m1/s1.
What are the key properties of [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
[2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 561.78 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 58520497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).