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

C29H45N5O5Si2 — CID 101368462

About 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

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 (PubChem CID 101368462) has the molecular formula C29H45N5O5Si2 and a molecular weight of 599.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101368462
• Molecular Formula: C29H45N5O5Si2
• Molecular Weight: 599.88 g/mol
• Exact Mass: 599.30
• IUPAC Name: 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
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(OCc5ccccc5)nc(N)nc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C29H45N5O5Si2/c1-18(2)40(19(3)4)36-16-24-23(38-41(39-40,20(5)6)21(7)8)14-25(37-24)34-17-31-26-27(34)32-29(30)33-28(26)35-15-22-12-10-9-11-13-22/h9-13,17-21,23-25H,14-16H2,1-8H3,(H2,30,32,33)/t23-,24+,25+/m0/s1
• InChIKey: YVBRMCCAOOJQCP-ISJGIBHGSA-N
• XLogP: 6.23
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.88
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(OCc5ccccc5)nc(N)nc43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 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?

The InChIKey is YVBRMCCAOOJQCP-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H45N5O5Si2/c1-18(2)40(19(3)4)36-16-24-23(38-41(39-40,20(5)6)21(7)8)14-25(37-24)34-17-31-26-27(34)32-29(30)33-28(26)35-15-22-12-10-9-11-13-22/h9-13,17-21,23-25H,14-16H2,1-8H3,(H2,30,32,33)/t23-,24+,25+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 599.88 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101368462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).