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

C22H38ClN5O4Si2 — CID 10506333

About 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

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 (PubChem CID 10506333) has the molecular formula C22H38ClN5O4Si2 and a molecular weight of 528.20 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10506333
• Molecular Formula: C22H38ClN5O4Si2
• Molecular Weight: 528.20 g/mol
• Exact Mass: 527.22
• IUPAC Name: 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
• SMILES: CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C22H38ClN5O4Si2/c1-12(2)33(13(3)4)29-10-17-16(31-34(32-33,14(5)6)15(7)8)9-18(30-17)28-11-25-19-20(24)26-22(23)27-21(19)28/h11-18H,9-10H2,1-8H3,(H2,24,26,27)/t16-,17-,18-/m0/s1
• InChIKey: CCWROTYMPIHXEV-BZSNNMDCSA-N
• XLogP: 5.31
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.20
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 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?

The InChIKey is CCWROTYMPIHXEV-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H38ClN5O4Si2/c1-12(2)33(13(3)4)29-10-17-16(31-34(32-33,14(5)6)15(7)8)9-18(30-17)28-11-25-19-20(24)26-22(23)27-21(19)28/h11-18H,9-10H2,1-8H3,(H2,24,26,27)/t16-,17-,18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 528.20 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10506333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).