[3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C83H148N12O9S — CID 78321084

About [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 78321084) has the molecular formula C83H148N12O9S and a molecular weight of 1490.24 g/mol. Its IUPAC name is [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 78321084
• Molecular Formula: C83H148N12O9S
• Molecular Weight: 1490.24 g/mol
• Exact Mass: 1489.12
• IUPAC Name: [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NCCCNCCCCNCCCNC(=O)CNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1
• InChI: InChI=1S/C83H148N12O9S/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-50-73(96)91-72(68-105-67-71(104-76(99)52-45-42-39-36-33-30-27-24-21-18-15-11-7-3)66-103-75(98)51-44-41-38-35-32-29-26-23-20-17-14-10-6-2)81(101)88-63-49-60-86-58-47-46-57-85-59-48-62-87-74(97)64-90-80(100)70-55-53-69(54-56-70)65-95-79-77(92-83(95)102)78(84)93-82(94-79)89-61-12-8-4/h53-56,71-72,85-86H,5-52,57-68H2,1-4H3,(H,87,97)(H,88,101)(H,90,100)(H,91,96)(H,92,102)(H3,84,89,93,94)/t71?,72-/m0/s1
• InChIKey: MCXZQQVWYWIWNP-ICVNMNBOSA-N
• XLogP: 16.78
• TPSA: 294.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 73
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1490.24
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 78321084) is [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NCCCNCCCCNCCCNC(=O)CNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1.

What is the InChIKey of [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is MCXZQQVWYWIWNP-ICVNMNBOSA-N. The full InChI is InChI=1S/C83H148N12O9S/c1-5-9-13-16-19-22-25-28-31-34-37-40-43-50-73(96)91-72(68-105-67-71(104-76(99)52-45-42-39-36-33-30-27-24-21-18-15-11-7-3)66-103-75(98)51-44-41-38-35-32-29-26-23-20-17-14-10-6-2)81(101)88-63-49-60-86-58-47-46-57-85-59-48-62-87-74(97)64-90-80(100)70-55-53-69(54-56-70)65-95-79-77(92-83(95)102)78(84)93-82(94-79)89-61-12-8-4/h53-56,71-72,85-86H,5-52,57-68H2,1-4H3,(H,87,97)(H,88,101)(H,90,100)(H,91,96)(H,92,102)(H3,84,89,93,94)/t71?,72-/m0/s1.

What are the key properties of [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

[3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1490.24 g/mol, XLogP of 16.78, 73 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 78321084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).