N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide

C32H53ClIN5O4SSi3 — CID 171756511

IUPACN-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide
SMILESCC[Si](C#C[C@@]12CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]1C(I)C(n1cnc3c(Cl)nc(NC(C)=O)nc31)S2)(CC)CC
InChIInChI=1S/C32H53ClIN5O4SSi3/c1-13-45(14-2,15-3)17-16-32-18-41-46(20(4)5,21(6)7)43-47(22(8)9,23(10)11)42-27(32)25(34)30(44-32)39-19-35-26-28(33)37-31(36-24(12)40)38-29(26)39/h19-23,25,27,30H,13-15,18H2,1-12H3,(H,36,37,38,40)/t25?,27-,30?,32+/m0/s1
InChIKeyRVVSJGBIWBCOQP-KZPPRGQCSA-N
MW850.49 g/mol
LogP9.23
Rot. Bonds9

About N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide

N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide (PubChem CID 171756511) has the molecular formula C32H53ClIN5O4SSi3 and a molecular weight of 850.49 g/mol. Its IUPAC name is N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide
PubChem CID171756511
Molecular FormulaC32H53ClIN5O4SSi3
Molecular Weight850.49 g/mol
Exact Mass849.19
IUPAC NameN-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide
SMILESCC[Si](C#C[C@@]12CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]1C(I)C(n1cnc3c(Cl)nc(NC(C)=O)nc31)S2)(CC)CC
InChIInChI=1S/C32H53ClIN5O4SSi3/c1-13-45(14-2,15-3)17-16-32-18-41-46(20(4)5,21(6)7)43-47(22(8)9,23(10)11)42-27(32)25(34)30(44-32)39-19-35-26-28(33)37-31(36-24(12)40)38-29(26)39/h19-23,25,27,30H,13-15,18H2,1-12H3,(H,36,37,38,40)/t25?,27-,30?,32+/m0/s1
InChIKeyRVVSJGBIWBCOQP-KZPPRGQCSA-N
XLogP9.23
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.49
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide?
The IUPAC name of N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide (CID 171756511) is N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide.
What is the SMILES notation for N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide?
The canonical SMILES for N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide is CC[Si](C#C[C@@]12CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]1C(I)C(n1cnc3c(Cl)nc(NC(C)=O)nc31)S2)(CC)CC.
What is the InChIKey of N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide?
The InChIKey is RVVSJGBIWBCOQP-KZPPRGQCSA-N. The full InChI is InChI=1S/C32H53ClIN5O4SSi3/c1-13-45(14-2,15-3)17-16-32-18-41-46(20(4)5,21(6)7)43-47(22(8)9,23(10)11)42-27(32)25(34)30(44-32)39-19-35-26-28(33)37-31(36-24(12)40)38-29(26)39/h19-23,25,27,30H,13-15,18H2,1-12H3,(H,36,37,38,40)/t25?,27-,30?,32+/m0/s1.
What are the key properties of N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide?
N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide has a molecular weight of 850.49 g/mol, XLogP of 9.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide is sourced from PubChem (CID 171756511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).