N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide

C27H44N6O6Si2 — CID 90194732

IUPACN-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide
SMILESCC(=O)Nc1nc(N2CCC2)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4C3=O)c2n1
InChIInChI=1S/C27H44N6O6Si2/c1-15(2)40(16(3)4)36-13-20-23(38-41(39-40,17(5)6)18(7)8)22(35)26(37-20)33-14-28-21-24(32-11-10-12-32)30-27(29-19(9)34)31-25(21)33/h14-18,20,23,26H,10-13H2,1-9H3,(H,29,30,31,34)/t20-,23-,26-/m1/s1
InChIKeyFSCLTGZWYSRQEG-ROSOWXQZSA-N
MW604.86 g/mol
LogP4.42
Rot. Bonds7

About N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide

N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide (PubChem CID 90194732) has the molecular formula C27H44N6O6Si2 and a molecular weight of 604.86 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide
PubChem CID90194732
Molecular FormulaC27H44N6O6Si2
Molecular Weight604.86 g/mol
Exact Mass604.29
IUPAC NameN-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide
SMILESCC(=O)Nc1nc(N2CCC2)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4C3=O)c2n1
InChIInChI=1S/C27H44N6O6Si2/c1-15(2)40(16(3)4)36-13-20-23(38-41(39-40,17(5)6)18(7)8)22(35)26(37-20)33-14-28-21-24(32-11-10-12-32)30-27(29-19(9)34)31-25(21)33/h14-18,20,23,26H,10-13H2,1-9H3,(H,29,30,31,34)/t20-,23-,26-/m1/s1
InChIKeyFSCLTGZWYSRQEG-ROSOWXQZSA-N
XLogP4.42
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide?
The IUPAC name of N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide (CID 90194732) is N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide.
What is the SMILES notation for N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide?
The canonical SMILES for N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide is CC(=O)Nc1nc(N2CCC2)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4C3=O)c2n1.
What is the InChIKey of N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide?
The InChIKey is FSCLTGZWYSRQEG-ROSOWXQZSA-N. The full InChI is InChI=1S/C27H44N6O6Si2/c1-15(2)40(16(3)4)36-13-20-23(38-41(39-40,17(5)6)18(7)8)22(35)26(37-20)33-14-28-21-24(32-11-10-12-32)30-27(29-19(9)34)31-25(21)33/h14-18,20,23,26H,10-13H2,1-9H3,(H,29,30,31,34)/t20-,23-,26-/m1/s1.
What are the key properties of N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide?
N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide has a molecular weight of 604.86 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide is sourced from PubChem (CID 90194732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).