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

C55H72F2N10O10Si2 — CID 87990654

IUPACN-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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(F)F)[C@@]2([C@]3(O)[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)C[C@]2(C(=O)c2ccc(C(C)(C)C)cc2)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C55H72F2N10O10Si2/c1-29(2)78(30(3)4)75-43(44(56)57)55(54(72)42(70)37(24-68)73-50(54)67-28-63-39-45(58)59-25-61-47(39)67)53(76-79(77-78,31(5)6)32(7)8,41(69)33-15-19-35(20-16-33)51(9,10)11)23-38(74-55)66-27-64-40-46(60-26-62-48(40)66)65-49(71)34-17-21-36(22-18-34)52(12,13)14/h15-22,25-32,37-38,42,50,68,70,72H,23-24H2,1-14H3,(H2,58,59,61)(H,60,62,65,71)/t37-,38-,42-,50-,53-,54+,55-/m1/s1
InChIKeyCTAXPNXTMAXYKD-QBOBFVJOSA-N
MW1127.41 g/mol
LogP9.05
Rot. Bonds12

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

N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide (PubChem CID 87990654) has the molecular formula C55H72F2N10O10Si2 and a molecular weight of 1127.41 g/mol. Its IUPAC name is N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide
PubChem CID87990654
Molecular FormulaC55H72F2N10O10Si2
Molecular Weight1127.41 g/mol
Exact Mass1126.49
IUPAC NameN-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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(F)F)[C@@]2([C@]3(O)[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)C[C@]2(C(=O)c2ccc(C(C)(C)C)cc2)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C55H72F2N10O10Si2/c1-29(2)78(30(3)4)75-43(44(56)57)55(54(72)42(70)37(24-68)73-50(54)67-28-63-39-45(58)59-25-61-47(39)67)53(76-79(77-78,31(5)6)32(7)8,41(69)33-15-19-35(20-16-33)51(9,10)11)23-38(74-55)66-27-64-40-46(60-26-62-48(40)66)65-49(71)34-17-21-36(22-18-34)52(12,13)14/h15-22,25-32,37-38,42,50,68,70,72H,23-24H2,1-14H3,(H2,58,59,61)(H,60,62,65,71)/t37-,38-,42-,50-,53-,54+,55-/m1/s1
InChIKeyCTAXPNXTMAXYKD-QBOBFVJOSA-N
XLogP9.05
TPSA266.23 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.41
LogP ≤ 59.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide (CID 87990654) is N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[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(F)F)[C@@]2([C@]3(O)[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)C[C@]2(C(=O)c2ccc(C(C)(C)C)cc2)O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide?
The InChIKey is CTAXPNXTMAXYKD-QBOBFVJOSA-N. The full InChI is InChI=1S/C55H72F2N10O10Si2/c1-29(2)78(30(3)4)75-43(44(56)57)55(54(72)42(70)37(24-68)73-50(54)67-28-63-39-45(58)59-25-61-47(39)67)53(76-79(77-78,31(5)6)32(7)8,41(69)33-15-19-35(20-16-33)51(9,10)11)23-38(74-55)66-27-64-40-46(60-26-62-48(40)66)65-49(71)34-17-21-36(22-18-34)52(12,13)14/h15-22,25-32,37-38,42,50,68,70,72H,23-24H2,1-14H3,(H2,58,59,61)(H,60,62,65,71)/t37-,38-,42-,50-,53-,54+,55-/m1/s1.
What are the key properties of N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide?
N-[9-[(6aS,8R,9aS)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide has a molecular weight of 1127.41 g/mol, XLogP of 9.05, 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)-6a-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-9a-(4-tert-butylbenzoyl)-6-(difluoromethylidene)-2,2,4,4-tetra(propan-2-yl)-8,9-dihydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 87990654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).