[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate

C32H48FN5O5 — CID 155685157

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate (PubChem CID 155685157) has the molecular formula C32H48FN5O5 and a molecular weight of 601.76 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
• PubChem CID: 155685157
• Molecular Formula: C32H48FN5O5
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.36
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
• SMILES: C#C[C@]1(COC(=O)CCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCC
• InChI: InChI=1S/C32H48FN5O5/c1-4-7-9-11-13-15-17-19-26(39)41-22-32(6-3)24(42-27(40)20-18-16-14-12-10-8-5-2)21-25(43-32)38-23-35-28-29(34)36-31(33)37-30(28)38/h3,23-25H,4-5,7-22H2,1-2H3,(H2,34,36,37)/t24-,25+,32+/m0/s1
• InChIKey: ARUGEEJBBFQOAD-BRUQSJHLSA-N
• XLogP: 6.57
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	6.57
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 [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate (CID 155685157) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate is C#C[C@]1(COC(=O)CCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CCCCCCCCC.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate?

The InChIKey is ARUGEEJBBFQOAD-BRUQSJHLSA-N. The full InChI is InChI=1S/C32H48FN5O5/c1-4-7-9-11-13-15-17-19-26(39)41-22-32(6-3)24(42-27(40)20-18-16-14-12-10-8-5-2)21-25(43-32)38-23-35-28-29(34)36-31(33)37-30(28)38/h3,23-25H,4-5,7-22H2,1-2H3,(H2,34,36,37)/t24-,25+,32+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate has a molecular weight of 601.76 g/mol, XLogP of 6.57, 20 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)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate is sourced from PubChem (CID 155685157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).