[2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate

C35H61N5O7SSi3 — CID 11083270

IUPAC[2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H61N5O7SSi3/c1-23-17-19-24(20-18-23)48(41,42)45-30-26-29(38-32(36)39-30)40(22-37-26)31-28(47-51(15,16)35(8,9)10)27(46-50(13,14)34(5,6)7)25(44-31)21-43-49(11,12)33(2,3)4/h17-20,22,25,27-28,31H,21H2,1-16H3,(H2,36,38,39)/t25-,27-,28-,31-/m1/s1
InChIKeyRELUBRREMOMAGV-QWOIFIOOSA-N
MW780.23 g/mol
LogP8.18
Rot. Bonds11

About [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate

[2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate (PubChem CID 11083270) has the molecular formula C35H61N5O7SSi3 and a molecular weight of 780.23 g/mol. Its IUPAC name is [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate
PubChem CID11083270
Molecular FormulaC35H61N5O7SSi3
Molecular Weight780.23 g/mol
Exact Mass779.36
IUPAC Name[2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H61N5O7SSi3/c1-23-17-19-24(20-18-23)48(41,42)45-30-26-29(38-32(36)39-30)40(22-37-26)31-28(47-51(15,16)35(8,9)10)27(46-50(13,14)34(5,6)7)25(44-31)21-43-49(11,12)33(2,3)4/h17-20,22,25,27-28,31H,21H2,1-16H3,(H2,36,38,39)/t25-,27-,28-,31-/m1/s1
InChIKeyRELUBRREMOMAGV-QWOIFIOOSA-N
XLogP8.18
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.23
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate (CID 11083270) is [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate?
The InChIKey is RELUBRREMOMAGV-QWOIFIOOSA-N. The full InChI is InChI=1S/C35H61N5O7SSi3/c1-23-17-19-24(20-18-23)48(41,42)45-30-26-29(38-32(36)39-30)40(22-37-26)31-28(47-51(15,16)35(8,9)10)27(46-50(13,14)34(5,6)7)25(44-31)21-43-49(11,12)33(2,3)4/h17-20,22,25,27-28,31H,21H2,1-16H3,(H2,36,38,39)/t25-,27-,28-,31-/m1/s1.
What are the key properties of [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate?
[2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate has a molecular weight of 780.23 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11083270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).