5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol

C26H27IN4O3Si — CID 142864398

About 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol

5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol (PubChem CID 142864398) has the molecular formula C26H27IN4O3Si and a molecular weight of 598.52 g/mol. Its IUPAC name is 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol
• PubChem CID: 142864398
• Molecular Formula: C26H27IN4O3Si
• Molecular Weight: 598.52 g/mol
• Exact Mass: 598.09
• IUPAC Name: 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol
• SMILES: CC1(C)c2ccccc2[Si]1(OCC1OC(n2cc(I)c3c(N)ncnc32)CC1O)c1ccccc1
• InChI: InChI=1S/C26H27IN4O3Si/c1-26(2)17-10-6-7-11-21(17)35(26,16-8-4-3-5-9-16)33-14-20-19(32)12-22(34-20)31-13-18(27)23-24(28)29-15-30-25(23)31/h3-11,13,15,19-20,22,32H,12,14H2,1-2H3,(H2,28,29,30)
• InChIKey: SUILFWBUNXGSGZ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol?

The IUPAC name of 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol (CID 142864398) is 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol.

What is the SMILES notation for 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol?

The canonical SMILES for 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol is CC1(C)c2ccccc2[Si]1(OCC1OC(n2cc(I)c3c(N)ncnc32)CC1O)c1ccccc1.

What is the InChIKey of 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol?

The InChIKey is SUILFWBUNXGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN4O3Si/c1-26(2)17-10-6-7-11-21(17)35(26,16-8-4-3-5-9-16)33-14-20-19(32)12-22(34-20)31-13-18(27)23-24(28)29-15-30-25(23)31/h3-11,13,15,19-20,22,32H,12,14H2,1-2H3,(H2,28,29,30).

What are the key properties of 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol?

5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol has a molecular weight of 598.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8,8-dimethyl-7-phenyl-7-silabicyclo[4.2.0]octa-1,3,5-trien-7-yl)oxymethyl]oxolan-3-ol is sourced from PubChem (CID 142864398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).