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

C37H63FN4O7SSi3 — CID 44552094

IUPAC[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(F)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)c(C)c1
InChIInChI=1S/C37H63FN4O7SSi3/c1-23-19-24(2)30(25(3)20-23)50(43,44)47-32-27-31(40-34(38)41-32)42(22-39-27)33-29(49-53(17,18)37(10,11)12)28(48-52(15,16)36(7,8)9)26(46-33)21-45-51(13,14)35(4,5)6/h19-20,22,26,28-29,33H,21H2,1-18H3/t26-,28-,29-,33-/m1/s1
InChIKeyUTAHYSWURUEZMQ-QBVBFOPXSA-N
MW811.25 g/mol
LogP9.36
Rot. Bonds11

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

[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 44552094) has the molecular formula C37H63FN4O7SSi3 and a molecular weight of 811.25 g/mol. Its IUPAC name is [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate
PubChem CID44552094
Molecular FormulaC37H63FN4O7SSi3
Molecular Weight811.25 g/mol
Exact Mass810.37
IUPAC Name[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(F)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)c(C)c1
InChIInChI=1S/C37H63FN4O7SSi3/c1-23-19-24(2)30(25(3)20-23)50(43,44)47-32-27-31(40-34(38)41-32)42(22-39-27)33-29(49-53(17,18)37(10,11)12)28(48-52(15,16)36(7,8)9)26(46-33)21-45-51(13,14)35(4,5)6/h19-20,22,26,28-29,33H,21H2,1-18H3/t26-,28-,29-,33-/m1/s1
InChIKeyUTAHYSWURUEZMQ-QBVBFOPXSA-N
XLogP9.36
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.25
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate (CID 44552094) is [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2nc(F)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)c(C)c1.
What is the InChIKey of [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is UTAHYSWURUEZMQ-QBVBFOPXSA-N. The full InChI is InChI=1S/C37H63FN4O7SSi3/c1-23-19-24(2)30(25(3)20-23)50(43,44)47-32-27-31(40-34(38)41-32)42(22-39-27)33-29(49-53(17,18)37(10,11)12)28(48-52(15,16)36(7,8)9)26(46-33)21-45-51(13,14)35(4,5)6/h19-20,22,26,28-29,33H,21H2,1-18H3/t26-,28-,29-,33-/m1/s1.
What are the key properties of [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate?
[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 811.25 g/mol, XLogP of 9.36, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 44552094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).