(6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

C22H37ClN4O5Si2 — CID 15051907

About (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

(6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (PubChem CID 15051907) has the molecular formula C22H37ClN4O5Si2 and a molecular weight of 529.19 g/mol. Its IUPAC name is (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.

Molecular Properties

• Compound Name: (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
• PubChem CID: 15051907
• Molecular Formula: C22H37ClN4O5Si2
• Molecular Weight: 529.19 g/mol
• Exact Mass: 528.20
• IUPAC Name: (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C22H37ClN4O5Si2/c1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27/h10-16,18-19,22,28H,9H2,1-8H3/t16-,18+,19+,22-/m1/s1
• InChIKey: GVGQVNOEKPURGN-PGVBMLAISA-N
• XLogP: 4.69
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.19
LogP ≤ 5	4.69
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 (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

The IUPAC name of (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (CID 15051907) is (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.

What is the SMILES notation for (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

The canonical SMILES for (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

The InChIKey is GVGQVNOEKPURGN-PGVBMLAISA-N. The full InChI is InChI=1S/C22H37ClN4O5Si2/c1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27/h10-16,18-19,22,28H,9H2,1-8H3/t16-,18+,19+,22-/m1/s1.

What are the key properties of (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

(6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol has a molecular weight of 529.19 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is sourced from PubChem (CID 15051907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).