phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate

C29H43N5O7Si2 — CID 91089565

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

phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate (PubChem CID 91089565) has the molecular formula C29H43N5O7Si2 and a molecular weight of 629.86 g/mol. Its IUPAC name is phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate
• PubChem CID: 91089565
• Molecular Formula: C29H43N5O7Si2
• Molecular Weight: 629.86 g/mol
• Exact Mass: 629.27
• IUPAC Name: phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)Oc5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C29H43N5O7Si2/c1-17(2)42(18(3)4)37-14-22-25(40-43(41-42,19(5)6)20(7)8)24(35)28(39-22)34-16-32-23-26(30-15-31-27(23)34)33-29(36)38-21-12-10-9-11-13-21/h9-13,15-20,22,24-25,28,35H,14H2,1-8H3,(H,30,31,33,36)/t22-,24-,25-,28-/m1/s1
• InChIKey: SMRJUGWUYHRKEH-ZYWWQZICSA-N
• XLogP: 5.65
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.86
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate?

The IUPAC name of phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate (CID 91089565) is phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate.

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

The canonical SMILES for phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)Oc5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

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

The InChIKey is SMRJUGWUYHRKEH-ZYWWQZICSA-N. The full InChI is InChI=1S/C29H43N5O7Si2/c1-17(2)42(18(3)4)37-14-22-25(40-43(41-42,19(5)6)20(7)8)24(35)28(39-22)34-16-32-23-26(30-15-31-27(23)34)33-29(36)38-21-12-10-9-11-13-21/h9-13,15-20,22,24-25,28,35H,14H2,1-8H3,(H,30,31,33,36)/t22-,24-,25-,28-/m1/s1.

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

phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate has a molecular weight of 629.86 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[9-[(6aR,8R,9R,9aS)-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]purin-6-yl]carbamate is sourced from PubChem (CID 91089565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).