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

C37H45FN6O5Si — CID 155779400

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

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate (PubChem CID 155779400) has the molecular formula C37H45FN6O5Si and a molecular weight of 700.89 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] 2-(heptanoylamino)acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate
• PubChem CID: 155779400
• Molecular Formula: C37H45FN6O5Si
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.32
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate
• 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)CNC(=O)CCCCCC
• InChI: InChI=1S/C37H45FN6O5Si/c1-6-8-9-16-21-29(45)40-23-31(46)48-28-22-30(44-25-41-32-33(39)42-35(38)43-34(32)44)49-37(28,7-2)24-47-50(36(3,4)5,26-17-12-10-13-18-26)27-19-14-11-15-20-27/h2,10-15,17-20,25,28,30H,6,8-9,16,21-24H2,1,3-5H3,(H,40,45)(H2,39,42,43)/t28-,30+,37+/m0/s1
• InChIKey: SFMFYYVSHVEGSC-RITSTGFBSA-N
• XLogP: 4.41
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
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] 2-(heptanoylamino)acetate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate (CID 155779400) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate.

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] 2-(heptanoylamino)acetate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate 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)CNC(=O)CCCCCC.

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] 2-(heptanoylamino)acetate?

The InChIKey is SFMFYYVSHVEGSC-RITSTGFBSA-N. The full InChI is InChI=1S/C37H45FN6O5Si/c1-6-8-9-16-21-29(45)40-23-31(46)48-28-22-30(44-25-41-32-33(39)42-35(38)43-34(32)44)49-37(28,7-2)24-47-50(36(3,4)5,26-17-12-10-13-18-26)27-19-14-11-15-20-27/h2,10-15,17-20,25,28,30H,6,8-9,16,21-24H2,1,3-5H3,(H,40,45)(H2,39,42,43)/t28-,30+,37+/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] 2-(heptanoylamino)acetate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate has a molecular weight of 700.89 g/mol, XLogP of 4.41, 14 rotatable bonds, 2 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] 2-(heptanoylamino)acetate is sourced from PubChem (CID 155779400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).