[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate

C63H73N5O10Si2 — CID 165063455

IUPAC[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]21.COC1C[C@@H]2[C@H](O1)[C@H](OC(C)=O)C[C@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H39N5O5Si.C26H34O5Si/c1-24(43)45-30-21-29(47-48(37(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27)28-20-31(46-33(28)30)42-23-40-32-34(38-22-39-35(32)42)41-36(44)25-14-8-5-9-15-25;1-18(27)29-23-17-22(21-16-24(28-5)30-25(21)23)31-32(26(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-19,22-23,28-31,33H,20-21H2,1-4H3,(H,38,39,41,44);6-15,21-25H,16-17H2,1-5H3/t28-,29+,30+,31?,33-;21-,22+,23+,24?,25-/m00/s1
InChIKeyROSJSEXXBTTWIJ-BVBNPKCDSA-N
MW1116.47 g/mol
LogP8.91
Rot. Bonds14

About [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate

[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate (PubChem CID 165063455) has the molecular formula C63H73N5O10Si2 and a molecular weight of 1116.47 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate
PubChem CID165063455
Molecular FormulaC63H73N5O10Si2
Molecular Weight1116.47 g/mol
Exact Mass1115.49
IUPAC Name[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]21.COC1C[C@@H]2[C@H](O1)[C@H](OC(C)=O)C[C@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H39N5O5Si.C26H34O5Si/c1-24(43)45-30-21-29(47-48(37(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27)28-20-31(46-33(28)30)42-23-40-32-34(38-22-39-35(32)42)41-36(44)25-14-8-5-9-15-25;1-18(27)29-23-17-22(21-16-24(28-5)30-25(21)23)31-32(26(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-19,22-23,28-31,33H,20-21H2,1-4H3,(H,38,39,41,44);6-15,21-25H,16-17H2,1-5H3/t28-,29+,30+,31?,33-;21-,22+,23+,24?,25-/m00/s1
InChIKeyROSJSEXXBTTWIJ-BVBNPKCDSA-N
XLogP8.91
TPSA171.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.47
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388
[(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 101263194
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide
CID 160576007
N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 15870457
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 175861640
[(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium
CID 102348816
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate?
The IUPAC name of [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate (CID 165063455) is [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate.
What is the SMILES notation for [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate?
The canonical SMILES for [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate is CC(=O)O[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2CC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]21.COC1C[C@@H]2[C@H](O1)[C@H](OC(C)=O)C[C@H]2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate?
The InChIKey is ROSJSEXXBTTWIJ-BVBNPKCDSA-N. The full InChI is InChI=1S/C37H39N5O5Si.C26H34O5Si/c1-24(43)45-30-21-29(47-48(37(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27)28-20-31(46-33(28)30)42-23-40-32-34(38-22-39-35(32)42)41-36(44)25-14-8-5-9-15-25;1-18(27)29-23-17-22(21-16-24(28-5)30-25(21)23)31-32(26(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-19,22-23,28-31,33H,20-21H2,1-4H3,(H,38,39,41,44);6-15,21-25H,16-17H2,1-5H3/t28-,29+,30+,31?,33-;21-,22+,23+,24?,25-/m00/s1.
What are the key properties of [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate?
[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate has a molecular weight of 1116.47 g/mol, XLogP of 8.91, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate is sourced from PubChem (CID 165063455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).