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

C29H47N5O6SSi2 — CID 135079897

IUPAC[2-amino-9-[(2R,4R,5R)-4-[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]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C29H47N5O6SSi2/c1-19-12-14-20(15-13-19)41(35,36)39-26-24-25(32-27(30)33-26)34(18-31-24)23-16-21(40-43(10,11)29(5,6)7)22(38-23)17-37-42(8,9)28(2,3)4/h12-15,18,21-23H,16-17H2,1-11H3,(H2,30,32,33)/t21-,22-,23-/m1/s1
InChIKeyQIUKQUCCZADOGA-DNVJHFABSA-N
MW649.96 g/mol
LogP6.18
Rot. Bonds9

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

[2-amino-9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate (PubChem CID 135079897) has the molecular formula C29H47N5O6SSi2 and a molecular weight of 649.96 g/mol. Its IUPAC name is [2-amino-9-[(2R,4R,5R)-4-[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,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate
PubChem CID135079897
Molecular FormulaC29H47N5O6SSi2
Molecular Weight649.96 g/mol
Exact Mass649.28
IUPAC Name[2-amino-9-[(2R,4R,5R)-4-[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]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C29H47N5O6SSi2/c1-19-12-14-20(15-13-19)41(35,36)39-26-24-25(32-27(30)33-26)34(18-31-24)23-16-21(40-43(10,11)29(5,6)7)22(38-23)17-37-42(8,9)28(2,3)4/h12-15,18,21-23H,16-17H2,1-11H3,(H2,30,32,33)/t21-,22-,23-/m1/s1
InChIKeyQIUKQUCCZADOGA-DNVJHFABSA-N
XLogP6.18
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[(2R,4R,5R)-4-[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,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate (CID 135079897) is [2-amino-9-[(2R,4R,5R)-4-[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,4R,5R)-4-[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,4R,5R)-4-[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]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)cc1.
What is the InChIKey of [2-amino-9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate?
The InChIKey is QIUKQUCCZADOGA-DNVJHFABSA-N. The full InChI is InChI=1S/C29H47N5O6SSi2/c1-19-12-14-20(15-13-19)41(35,36)39-26-24-25(32-27(30)33-26)34(18-31-24)23-16-21(40-43(10,11)29(5,6)7)22(38-23)17-37-42(8,9)28(2,3)4/h12-15,18,21-23H,16-17H2,1-11H3,(H2,30,32,33)/t21-,22-,23-/m1/s1.
What are the key properties of [2-amino-9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate?
[2-amino-9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate has a molecular weight of 649.96 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135079897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).