(6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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

C28H41N5O8Si2 — CID 100990396

About (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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 100990396) has the molecular formula C28H41N5O8Si2 and a molecular weight of 631.84 g/mol. Its IUPAC name is (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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: 100990396
• Molecular Formula: C28H41N5O8Si2
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.25
• IUPAC Name: (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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(Oc5ccccc5[N+](=O)[O-])ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C28H41N5O8Si2/c1-16(2)42(17(3)4)37-13-22-25(40-43(41-42,18(5)6)19(7)8)24(34)28(39-22)32-15-31-23-26(32)29-14-30-27(23)38-21-12-10-9-11-20(21)33(35)36/h9-12,14-19,22,24-25,28,34H,13H2,1-8H3/t22-,24-,25-,28-/m1/s1
• InChIKey: PXZBOPJVHVXQOT-ZYWWQZICSA-N
• XLogP: 5.74
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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 100990396) is (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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(Oc5ccccc5[N+](=O)[O-])ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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 PXZBOPJVHVXQOT-ZYWWQZICSA-N. The full InChI is InChI=1S/C28H41N5O8Si2/c1-16(2)42(17(3)4)37-13-22-25(40-43(41-42,18(5)6)19(7)8)24(34)28(39-22)32-15-31-23-26(32)29-14-30-27(23)38-21-12-10-9-11-20(21)33(35)36/h9-12,14-19,22,24-25,28,34H,13H2,1-8H3/t22-,24-,25-,28-/m1/s1.

What are the key properties of (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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 631.84 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,8R,9R,9aS)-8-[6-(2-nitrophenoxy)purin-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 100990396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).