[8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate

C28H44N6O8Si2 — CID 91499266

About [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate

[8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate (PubChem CID 91499266) has the molecular formula C28H44N6O8Si2 and a molecular weight of 648.87 g/mol. Its IUPAC name is [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate.

Molecular Properties

• Compound Name: [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate
• PubChem CID: 91499266
• Molecular Formula: C28H44N6O8Si2
• Molecular Weight: 648.87 g/mol
• Exact Mass: 648.28
• IUPAC Name: [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate
• SMILES: CC(=O)ON=C(N)c1cn(C2=C(OC(C)=O)C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OCC3O2)c2ncnc(N)c12
• InChI: InChI=1S/C28H44N6O8Si2/c1-14(2)43(15(3)4)37-12-21-23(41-44(42-43,16(5)6)17(7)8)24(38-18(9)35)28(39-21)34-11-20(25(29)33-40-19(10)36)22-26(30)31-13-32-27(22)34/h11,13-17,21,23H,12H2,1-10H3,(H2,29,33)(H2,30,31,32)
• InChIKey: HZQIXWUMWJPHHP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 184.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.87
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

The IUPAC name of [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate (CID 91499266) is [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate.

What is the SMILES notation for [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

The canonical SMILES for [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate is CC(=O)ON=C(N)c1cn(C2=C(OC(C)=O)C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OCC3O2)c2ncnc(N)c12.

What is the InChIKey of [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

The InChIKey is HZQIXWUMWJPHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O8Si2/c1-14(2)43(15(3)4)37-12-21-23(41-44(42-43,16(5)6)17(7)8)24(38-18(9)35)28(39-21)34-11-20(25(29)33-40-19(10)36)22-26(30)31-13-32-27(22)34/h11,13-17,21,23H,12H2,1-10H3,(H2,29,33)(H2,30,31,32).

What are the key properties of [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

[8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate has a molecular weight of 648.87 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[5-(N'-acetyloxycarbamimidoyl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate is sourced from PubChem (CID 91499266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).