9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine

C58H62FN5O7Si — CID 59504081

IUPAC9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H62FN5O7Si/c1-56(2,3)72(8,9)69-36-49-52(71-58(42-18-14-11-15-19-42,43-24-32-47(67-6)33-25-43)44-26-34-48(68-7)35-27-44)50(59)55(70-49)64-38-62-51-53(60-37-61-54(51)64)63-57(39-16-12-10-13-17-39,40-20-28-45(65-4)29-21-40)41-22-30-46(66-5)31-23-41/h10-35,37-38,49-50,52,55H,36H2,1-9H3,(H,60,61,63)/t49-,50-,52-,55-/m1/s1
InChIKeySHYBBIHJINRVSF-WKGDOIRLSA-N
MW988.25 g/mol
LogP11.90
Rot. Bonds18

About 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine

9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine (PubChem CID 59504081) has the molecular formula C58H62FN5O7Si and a molecular weight of 988.25 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine
PubChem CID59504081
Molecular FormulaC58H62FN5O7Si
Molecular Weight988.25 g/mol
Exact Mass987.44
IUPAC Name9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H62FN5O7Si/c1-56(2,3)72(8,9)69-36-49-52(71-58(42-18-14-11-15-19-42,43-24-32-47(67-6)33-25-43)44-26-34-48(68-7)35-27-44)50(59)55(70-49)64-38-62-51-53(60-37-61-54(51)64)63-57(39-16-12-10-13-17-39,40-20-28-45(65-4)29-21-40)41-22-30-46(66-5)31-23-41/h10-35,37-38,49-50,52,55H,36H2,1-9H3,(H,60,61,63)/t49-,50-,52-,55-/m1/s1
InChIKeySHYBBIHJINRVSF-WKGDOIRLSA-N
XLogP11.90
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.25
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine?
The IUPAC name of 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine (CID 59504081) is 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine?
The canonical SMILES for 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine is COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine?
The InChIKey is SHYBBIHJINRVSF-WKGDOIRLSA-N. The full InChI is InChI=1S/C58H62FN5O7Si/c1-56(2,3)72(8,9)69-36-49-52(71-58(42-18-14-11-15-19-42,43-24-32-47(67-6)33-25-43)44-26-34-48(68-7)35-27-44)50(59)55(70-49)64-38-62-51-53(60-37-61-54(51)64)63-57(39-16-12-10-13-17-39,40-20-28-45(65-4)29-21-40)41-22-30-46(66-5)31-23-41/h10-35,37-38,49-50,52,55H,36H2,1-9H3,(H,60,61,63)/t49-,50-,52-,55-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine?
9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine has a molecular weight of 988.25 g/mol, XLogP of 11.90, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine is sourced from PubChem (CID 59504081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).