9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one

C27H46N4O7Si2 — CID 140756272

About 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one

9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one (PubChem CID 140756272) has the molecular formula C27H46N4O7Si2 and a molecular weight of 594.86 g/mol. Its IUPAC name is 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one
• PubChem CID: 140756272
• Molecular Formula: C27H46N4O7Si2
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.29
• IUPAC Name: 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one
• SMILES: CC(C)[Si]1(C(C)C)OCC2OC(n3cnc4c(=O)[nH]cnc43)[C@H](OC3CCCCO3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C27H46N4O7Si2/c1-16(2)39(17(3)4)34-13-20-23(37-40(38-39,18(5)6)19(7)8)24(36-21-11-9-10-12-33-21)27(35-20)31-15-30-22-25(31)28-14-29-26(22)32/h14-21,23-24,27H,9-13H2,1-8H3,(H,28,29,32)/t20?,21?,23-,24-,27?/m1/s1
• InChIKey: UPOWAVGTOCVCKN-LZKYLHEDSA-N
• XLogP: 4.89
• TPSA: 118.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	4.89
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-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one?

The IUPAC name of 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one (CID 140756272) is 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one.

What is the SMILES notation for 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one?

The canonical SMILES for 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one is CC(C)[Si]1(C(C)C)OCC2OC(n3cnc4c(=O)[nH]cnc43)[C@H](OC3CCCCO3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one?

The InChIKey is UPOWAVGTOCVCKN-LZKYLHEDSA-N. The full InChI is InChI=1S/C27H46N4O7Si2/c1-16(2)39(17(3)4)34-13-20-23(37-40(38-39,18(5)6)19(7)8)24(36-21-11-9-10-12-33-21)27(35-20)31-15-30-22-25(31)28-14-29-26(22)32/h14-21,23-24,27H,9-13H2,1-8H3,(H,28,29,32)/t20?,21?,23-,24-,27?/m1/s1.

What are the key properties of 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one?

9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one has a molecular weight of 594.86 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(9R,9aR)-9-(oxan-2-yloxy)-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]-1H-purin-6-one is sourced from PubChem (CID 140756272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).