[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate

C48H68FN5O5Si — CID 151490099

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate (PubChem CID 151490099) has the molecular formula C48H68FN5O5Si and a molecular weight of 842.19 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate
• PubChem CID: 151490099
• Molecular Formula: C48H68FN5O5Si
• Molecular Weight: 842.19 g/mol
• Exact Mass: 841.50
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate
• SMILES: C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H68FN5O5Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-34-56-46(55)58-40-35-41(54-37-51-42-43(50)52-45(49)53-44(42)54)59-48(40,7-2)36-57-60(47(3,4)5,38-30-25-23-26-31-38)39-32-27-24-28-33-39/h2,23-28,30-33,37,40-41H,6,8-22,29,34-36H2,1,3-5H3,(H2,50,52,53)/t40-,41+,48+/m0/s1
• InChIKey: POGYRWPXOQOELV-NJLLJMPZSA-N
• XLogP: 10.59
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.19
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate (CID 151490099) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate is C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate?

The InChIKey is POGYRWPXOQOELV-NJLLJMPZSA-N. The full InChI is InChI=1S/C48H68FN5O5Si/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-34-56-46(55)58-40-35-41(54-37-51-42-43(50)52-45(49)53-44(42)54)59-48(40,7-2)36-57-60(47(3,4)5,38-30-25-23-26-31-38)39-32-27-24-28-33-39/h2,23-28,30-33,37,40-41H,6,8-22,29,34-36H2,1,3-5H3,(H2,50,52,53)/t40-,41+,48+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate has a molecular weight of 842.19 g/mol, XLogP of 10.59, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] nonadecyl carbonate is sourced from PubChem (CID 151490099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).