N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide

C30H45N5O6Si2 — CID 53356168

About N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide

N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide (PubChem CID 53356168) has the molecular formula C30H45N5O6Si2 and a molecular weight of 627.89 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide
• PubChem CID: 53356168
• Molecular Formula: C30H45N5O6Si2
• Molecular Weight: 627.89 g/mol
• Exact Mass: 627.29
• IUPAC Name: N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](CO)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C30H45N5O6Si2/c1-18(2)42(19(3)4)38-15-24-26(40-43(41-42,20(5)6)21(7)8)23(14-36)30(39-24)35-17-33-25-27(31-16-32-28(25)35)34-29(37)22-12-10-9-11-13-22/h9-13,16-21,23-24,26,30,36H,14-15H2,1-8H3,(H,31,32,34,37)/t23-,24-,26+,30-/m1/s1
• InChIKey: SVMHCSQKXYMREE-AGSHNOCLSA-N
• XLogP: 5.54
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.89
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide (CID 53356168) is N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](CO)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide?

The InChIKey is SVMHCSQKXYMREE-AGSHNOCLSA-N. The full InChI is InChI=1S/C30H45N5O6Si2/c1-18(2)42(19(3)4)38-15-24-26(40-43(41-42,20(5)6)21(7)8)23(14-36)30(39-24)35-17-33-25-27(31-16-32-28(25)35)34-29(37)22-12-10-9-11-13-22/h9-13,16-21,23-24,26,30,36H,14-15H2,1-8H3,(H,31,32,34,37)/t23-,24-,26+,30-/m1/s1.

What are the key properties of N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide?

N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide has a molecular weight of 627.89 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-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]purin-6-yl]benzamide is sourced from PubChem (CID 53356168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).