9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine

C29H46BrN5O5Si2 — CID 131700367

About 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine

9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine (PubChem CID 131700367) has the molecular formula C29H46BrN5O5Si2 and a molecular weight of 680.79 g/mol. Its IUPAC name is 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine.

Molecular Properties

• Compound Name: 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine
• PubChem CID: 131700367
• Molecular Formula: C29H46BrN5O5Si2
• Molecular Weight: 680.79 g/mol
• Exact Mass: 679.22
• IUPAC Name: 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3c4nc(N)nc(OCc5ccccc5)c4NC3Br)CC2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C29H46BrN5O5Si2/c1-17(2)41(18(3)4)37-16-23-22(39-42(40-41,19(5)6)20(7)8)14-24(38-23)35-26-25(32-28(35)30)27(34-29(31)33-26)36-15-21-12-10-9-11-13-21/h9-13,17-20,22-24,28,32H,14-16H2,1-8H3,(H2,31,33,34)/t22?,23-,24-,28?/m1/s1
• InChIKey: ZQFJWUPEVONXTH-MSRUFZRRSA-N
• XLogP: 6.62
• TPSA: 113.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine?

The IUPAC name of 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine (CID 131700367) is 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine.

What is the SMILES notation for 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine?

The canonical SMILES for 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3c4nc(N)nc(OCc5ccccc5)c4NC3Br)CC2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine?

The InChIKey is ZQFJWUPEVONXTH-MSRUFZRRSA-N. The full InChI is InChI=1S/C29H46BrN5O5Si2/c1-17(2)41(18(3)4)37-16-23-22(39-42(40-41,19(5)6)20(7)8)14-24(38-23)35-26-25(32-28(35)30)27(34-29(31)33-26)36-15-21-12-10-9-11-13-21/h9-13,17-20,22-24,28,32H,14-16H2,1-8H3,(H2,31,33,34)/t22?,23-,24-,28?/m1/s1.

What are the key properties of 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine?

9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine has a molecular weight of 680.79 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6aR,8R)-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]-8-bromo-6-phenylmethoxy-7,8-dihydropurin-2-amine is sourced from PubChem (CID 131700367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).