2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C33H38N4O5Si — CID 157461163

About 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 157461163) has the molecular formula C33H38N4O5Si and a molecular weight of 598.78 g/mol. Its IUPAC name is 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 157461163
• Molecular Formula: C33H38N4O5Si
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.26
• IUPAC Name: 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CC(=O)CCC#Cc1cn(C2CC(O)C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c2nc(N)[nH]c(=O)c12
• InChI: InChI=1S/C33H38N4O5Si/c1-22(38)13-11-12-14-23-20-37(30-29(23)31(40)36-32(34)35-30)28-19-26(39)27(42-28)21-41-43(33(2,3)4,24-15-7-5-8-16-24)25-17-9-6-10-18-25/h5-10,15-18,20,26-28,39H,11,13,19,21H2,1-4H3,(H3,34,35,36,40)
• InChIKey: QWSKVZVRDXSGBQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 132.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 157461163) is 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(=O)CCC#Cc1cn(C2CC(O)C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c2nc(N)[nH]c(=O)c12.

What is the InChIKey of 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is QWSKVZVRDXSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5Si/c1-22(38)13-11-12-14-23-20-37(30-29(23)31(40)36-32(34)35-30)28-19-26(39)27(42-28)21-41-43(33(2,3)4,24-15-7-5-8-16-24)25-17-9-6-10-18-25/h5-10,15-18,20,26-28,39H,11,13,19,21H2,1-4H3,(H3,34,35,36,40).

What are the key properties of 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 598.78 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 157461163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).