[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane

C28H43N7O3Si2 — CID 24805985

IUPAC[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(-n4nnc5ccccc54)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H43N7O3Si2/c1-27(2,3)39(7,8)36-16-22-21(38-40(9,10)28(4,5)6)15-23(37-22)34-18-31-24-25(34)29-17-30-26(24)35-20-14-12-11-13-19(20)32-33-35/h11-14,17-18,21-23H,15-16H2,1-10H3/t21-,22+,23+/m0/s1
InChIKeyNZYQRRFLKFCBEL-YTFSRNRJSA-N
MW581.87 g/mol
LogP6.26
Rot. Bonds7

About [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane

[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 24805985) has the molecular formula C28H43N7O3Si2 and a molecular weight of 581.87 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID24805985
Molecular FormulaC28H43N7O3Si2
Molecular Weight581.87 g/mol
Exact Mass581.30
IUPAC Name[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(-n4nnc5ccccc54)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H43N7O3Si2/c1-27(2,3)39(7,8)36-16-22-21(38-40(9,10)28(4,5)6)15-23(37-22)34-18-31-24-25(34)29-17-30-26(24)35-20-14-12-11-13-19(20)32-33-35/h11-14,17-18,21-23H,15-16H2,1-10H3/t21-,22+,23+/m0/s1
InChIKeyNZYQRRFLKFCBEL-YTFSRNRJSA-N
XLogP6.26
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.87
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane (CID 24805985) is [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(-n4nnc5ccccc54)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NZYQRRFLKFCBEL-YTFSRNRJSA-N. The full InChI is InChI=1S/C28H43N7O3Si2/c1-27(2,3)39(7,8)36-16-22-21(38-40(9,10)28(4,5)6)15-23(37-22)34-18-31-24-25(34)29-17-30-26(24)35-20-14-12-11-13-19(20)32-33-35/h11-14,17-18,21-23H,15-16H2,1-10H3/t21-,22+,23+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 581.87 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 24805985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).