1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one

C20H38N4O4SSi2 — CID 155642236

IUPAC1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2S[C@H](n3cnc(N)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C20H38N4O4SSi2/c1-12(2)30(13(3)4)26-10-17-16(27-31(28-30,14(5)6)15(7)8)9-18(29-17)24-11-22-19(21)23-20(24)25/h11-18H,9-10H2,1-8H3,(H2,21,23,25)/t16-,17+,18-/m0/s1
InChIKeyCJQFGIORHCILFB-KSZLIROESA-N
MW486.79 g/mol
LogP4.18
Rot. Bonds5

About 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one

1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one (PubChem CID 155642236) has the molecular formula C20H38N4O4SSi2 and a molecular weight of 486.79 g/mol. Its IUPAC name is 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one
PubChem CID155642236
Molecular FormulaC20H38N4O4SSi2
Molecular Weight486.79 g/mol
Exact Mass486.22
IUPAC Name1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2S[C@H](n3cnc(N)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C20H38N4O4SSi2/c1-12(2)30(13(3)4)26-10-17-16(27-31(28-30,14(5)6)15(7)8)9-18(29-17)24-11-22-19(21)23-20(24)25/h11-18H,9-10H2,1-8H3,(H2,21,23,25)/t16-,17+,18-/m0/s1
InChIKeyCJQFGIORHCILFB-KSZLIROESA-N
XLogP4.18
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one with MolForge

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Related Compounds

1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one
CID 155642239
N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 11692964
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one
CID 131709877
4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one
CID 5271063
9-[(6aS,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-chloropurin-6-amine
CID 10506333
9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-amine
CID 11081526
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one
CID 15476932
1-[(6aR,9aR)-9,9-difluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 90427328
CID 10323493
CID 10323493
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-sulfanylidenepyrimidin-2-one
CID 175677702
9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-phenylmethoxypurin-2-amine
CID 101368462
1-[(6aR)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
CID 58445191

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
The IUPAC name of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one (CID 155642236) is 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one is CC(C)[Si]1(C(C)C)OC[C@H]2S[C@H](n3cnc(N)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
The InChIKey is CJQFGIORHCILFB-KSZLIROESA-N. The full InChI is InChI=1S/C20H38N4O4SSi2/c1-12(2)30(13(3)4)26-10-17-16(27-31(28-30,14(5)6)15(7)8)9-18(29-17)24-11-22-19(21)23-20(24)25/h11-18H,9-10H2,1-8H3,(H2,21,23,25)/t16-,17+,18-/m0/s1.
What are the key properties of 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one has a molecular weight of 486.79 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one is sourced from PubChem (CID 155642236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).