[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate

C36H56FN5O5 — CID 175210364

About [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate

[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate (PubChem CID 175210364) has the molecular formula C36H56FN5O5 and a molecular weight of 657.87 g/mol. Its IUPAC name is [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate.

Molecular Properties

• Compound Name: [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
• PubChem CID: 175210364
• Molecular Formula: C36H56FN5O5
• Molecular Weight: 657.87 g/mol
• Exact Mass: 657.43
• IUPAC Name: [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
• SMILES: C#CC1(COC(=O)CCCCCCCCCCC)OC(n2cnc3c(N)nc(F)nc32)CC1OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C36H56FN5O5/c1-4-7-9-11-13-15-17-19-21-23-30(43)45-26-36(6-3)28(46-31(44)24-22-20-18-16-14-12-10-8-5-2)25-29(47-36)42-27-39-32-33(38)40-35(37)41-34(32)42/h3,27-29H,4-5,7-26H2,1-2H3,(H2,38,40,41)
• InChIKey: PUWIWMWBFKTXFT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.87
LogP ≤ 5	8.14
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate?

The IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate (CID 175210364) is [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate.

What is the SMILES notation for [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate?

The canonical SMILES for [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate is C#CC1(COC(=O)CCCCCCCCCCC)OC(n2cnc3c(N)nc(F)nc32)CC1OC(=O)CCCCCCCCCCC.

What is the InChIKey of [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate?

The InChIKey is PUWIWMWBFKTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56FN5O5/c1-4-7-9-11-13-15-17-19-21-23-30(43)45-26-36(6-3)28(46-31(44)24-22-20-18-16-14-12-10-8-5-2)25-29(47-36)42-27-39-32-33(38)40-35(37)41-34(32)42/h3,27-29H,4-5,7-26H2,1-2H3,(H2,38,40,41).

What are the key properties of [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate?

[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate has a molecular weight of 657.87 g/mol, XLogP of 8.14, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate is sourced from PubChem (CID 175210364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).