9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one

C26H47N5O6Si2 — CID 153277565

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

9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one (PubChem CID 153277565) has the molecular formula C26H47N5O6Si2 and a molecular weight of 581.86 g/mol. Its IUPAC name is 9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one
• PubChem CID: 153277565
• Molecular Formula: C26H47N5O6Si2
• Molecular Weight: 581.86 g/mol
• Exact Mass: 581.31
• IUPAC Name: 9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one
• SMILES: CC(C)CNc1nc2c(ncn2C2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C26H47N5O6Si2/c1-14(2)11-27-26-29-23-20(24(33)30-26)28-13-31(23)25-21(32)22-19(35-25)12-34-38(15(3)4,16(5)6)37-39(36-22,17(7)8)18(9)10/h13-19,21-22,25,32H,11-12H2,1-10H3,(H2,27,29,30,33)/t19-,21-,22?,25?/m1/s1
• InChIKey: WADRQPGHFMBQCQ-AYBKPZKCSA-N
• XLogP: 4.40
• TPSA: 132.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
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,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one?

The IUPAC name of 9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one (CID 153277565) is 9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one.

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

The canonical SMILES for 9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one is CC(C)CNc1nc2c(ncn2C2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@H]2O)c(=O)[nH]1.

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

The InChIKey is WADRQPGHFMBQCQ-AYBKPZKCSA-N. The full InChI is InChI=1S/C26H47N5O6Si2/c1-14(2)11-27-26-29-23-20(24(33)30-26)28-13-31(23)25-21(32)22-19(35-25)12-34-38(15(3)4,16(5)6)37-39(36-22,17(7)8)18(9)10/h13-19,21-22,25,32H,11-12H2,1-10H3,(H2,27,29,30,33)/t19-,21-,22?,25?/m1/s1.

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

9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one has a molecular weight of 581.86 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6aR,9R)-9-hydroxy-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]-2-(2-methylpropylamino)-1H-purin-6-one is sourced from PubChem (CID 153277565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).