N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide

C55H74N10O10Si2 — CID 87990372

IUPACN-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide
SMILESCC(C)[Si]1(C(C)C)OC(=C(C(=O)c2ccc(C(C)(C)C)cc2)[C@]2(O)[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C55H74N10O10Si2/c1-29(2)76(30(3)4)73-37-23-39(64-27-62-42-48(58-26-60-50(42)64)63-51(69)34-17-21-36(22-18-34)54(12,13)14)72-44(37)45(74-77(75-76,31(5)6)32(7)8)40(43(67)33-15-19-35(20-16-33)53(9,10)11)55(70)46(68)38(24-66)71-52(55)65-28-61-41-47(56)57-25-59-49(41)65/h15-22,25-32,37-39,44,46,52,66,68,70H,23-24H2,1-14H3,(H2,56,57,59)(H,58,60,63,69)/t37-,38+,39+,44-,46+,52+,55-/m0/s1
InChIKeyPFXFGFRYNSGBSW-YHERYGIZSA-N
MW1091.43 g/mol
LogP8.46
Rot. Bonds12

About N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide

N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide (PubChem CID 87990372) has the molecular formula C55H74N10O10Si2 and a molecular weight of 1091.43 g/mol. Its IUPAC name is N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide
PubChem CID87990372
Molecular FormulaC55H74N10O10Si2
Molecular Weight1091.43 g/mol
Exact Mass1090.51
IUPAC NameN-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide
SMILESCC(C)[Si]1(C(C)C)OC(=C(C(=O)c2ccc(C(C)(C)C)cc2)[C@]2(O)[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C55H74N10O10Si2/c1-29(2)76(30(3)4)73-37-23-39(64-27-62-42-48(58-26-60-50(42)64)63-51(69)34-17-21-36(22-18-34)54(12,13)14)72-44(37)45(74-77(75-76,31(5)6)32(7)8)40(43(67)33-15-19-35(20-16-33)53(9,10)11)55(70)46(68)38(24-66)71-52(55)65-28-61-41-47(56)57-25-59-49(41)65/h15-22,25-32,37-39,44,46,52,66,68,70H,23-24H2,1-14H3,(H2,56,57,59)(H,58,60,63,69)/t37-,38+,39+,44-,46+,52+,55-/m0/s1
InChIKeyPFXFGFRYNSGBSW-YHERYGIZSA-N
XLogP8.46
TPSA266.23 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.43
LogP ≤ 58.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide (CID 87990372) is N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide is CC(C)[Si]1(C(C)C)OC(=C(C(=O)c2ccc(C(C)(C)C)cc2)[C@]2(O)[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide?
The InChIKey is PFXFGFRYNSGBSW-YHERYGIZSA-N. The full InChI is InChI=1S/C55H74N10O10Si2/c1-29(2)76(30(3)4)73-37-23-39(64-27-62-42-48(58-26-60-50(42)64)63-51(69)34-17-21-36(22-18-34)54(12,13)14)72-44(37)45(74-77(75-76,31(5)6)32(7)8)40(43(67)33-15-19-35(20-16-33)53(9,10)11)55(70)46(68)38(24-66)71-52(55)65-28-61-41-47(56)57-25-59-49(41)65/h15-22,25-32,37-39,44,46,52,66,68,70H,23-24H2,1-14H3,(H2,56,57,59)(H,58,60,63,69)/t37-,38+,39+,44-,46+,52+,55-/m0/s1.
What are the key properties of N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide?
N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide has a molecular weight of 1091.43 g/mol, XLogP of 8.46, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(6aS,8R,9aS)-6-[1-[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(4-tert-butylphenyl)-2-oxoethylidene]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 87990372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).