3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one

C25H42N6O6Si2 — CID 10745779

About 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one

3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one (PubChem CID 10745779) has the molecular formula C25H42N6O6Si2 and a molecular weight of 578.82 g/mol. Its IUPAC name is 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one
• PubChem CID: 10745779
• Molecular Formula: C25H42N6O6Si2
• Molecular Weight: 578.82 g/mol
• Exact Mass: 578.27
• IUPAC Name: 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one
• SMILES: CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(=O)n3ncn(C)c3nc21
• InChI: InChI=1S/C25H42N6O6Si2/c1-14(2)38(15(3)4)34-11-18-20(36-39(37-38,16(5)6)17(7)8)21(33-10)24(35-18)30-12-26-19-22(30)28-25-29(9)13-27-31(25)23(19)32/h12-18,20-21,24H,11H2,1-10H3/t18-,20-,21-,24-/m1/s1
• InChIKey: HVEATCIFJLASNF-UMCMBGNQSA-N
• XLogP: 3.65
• TPSA: 116.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one?

The IUPAC name of 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one (CID 10745779) is 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one.

What is the SMILES notation for 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one?

The canonical SMILES for 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one is CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(=O)n3ncn(C)c3nc21.

What is the InChIKey of 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one?

The InChIKey is HVEATCIFJLASNF-UMCMBGNQSA-N. The full InChI is InChI=1S/C25H42N6O6Si2/c1-14(2)38(15(3)4)34-11-18-20(36-39(37-38,16(5)6)17(7)8)21(33-10)24(35-18)30-12-26-19-22(30)28-25-29(9)13-27-31(25)23(19)32/h12-18,20-21,24H,11H2,1-10H3/t18-,20-,21-,24-/m1/s1.

What are the key properties of 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one?

3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one has a molecular weight of 578.82 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6aR,8R,9R,9aR)-9-methoxy-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]-5-methyl-[1,2,4]triazolo[1,5-a]purin-9-one is sourced from PubChem (CID 10745779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).