[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate

C58H103N5O7S — CID 5254146

About [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate

[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate (PubChem CID 5254146) has the molecular formula C58H103N5O7S and a molecular weight of 1014.56 g/mol. Its IUPAC name is [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
• PubChem CID: 5254146
• Molecular Formula: C58H103N5O7S
• Molecular Weight: 1014.56 g/mol
• Exact Mass: 1013.76
• IUPAC Name: [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC1OC(n2cnc3c(=S)nc(N)[nH]c32)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H103N5O7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(64)67-46-48-53(69-50(65)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(57(68-48)63-47-60-52-55(63)61-58(59)62-56(52)71)70-51(66)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h47-48,53-54,57H,4-46H2,1-3H3,(H3,59,61,62,71)
• InChIKey: WRZLURWOAMZPKG-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.56
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

The IUPAC name of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate (CID 5254146) is [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate.

What is the SMILES notation for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

The canonical SMILES for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1OC(n2cnc3c(=S)nc(N)[nH]c32)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

The InChIKey is WRZLURWOAMZPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H103N5O7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(64)67-46-48-53(69-50(65)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(57(68-48)63-47-60-52-55(63)61-58(59)62-56(52)71)70-51(66)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h47-48,53-54,57H,4-46H2,1-3H3,(H3,59,61,62,71).

What are the key properties of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?

[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate has a molecular weight of 1014.56 g/mol, XLogP of 16.78, 47 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 5254146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).