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

C54H92N8O6S — CID 140641298

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

[(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 140641298) has the molecular formula C54H92N8O6S and a molecular weight of 981.45 g/mol. Its IUPAC name is [(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 140641298
• Molecular Formula: C54H92N8O6S
• Molecular Weight: 981.45 g/mol
• Exact Mass: 980.69
• IUPAC Name: [(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCC(N)C(=O)Nc1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H92N8O6S/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-47(63)67-40-45(68-48(64)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)41-69-42-46(55)52(65)58-44-36-34-43(35-37-44)39-62-51-49(59-54(62)66)50(56)60-53(61-51)57-38-9-6-3/h34-37,45-46H,4-33,38-42,55H2,1-3H3,(H,58,65)(H,59,66)(H3,56,57,60,61)/t45-,46?/m1/s1
• InChIKey: FLPVAFAKTRVSSA-ODYCNIDGSA-N
• XLogP: 12.38
• TPSA: 209.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.45
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 140641298) is [(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

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

The canonical SMILES for [(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCC(N)C(=O)Nc1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1)OC(=O)CCCCCCCCCCCCCCC.

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

The InChIKey is FLPVAFAKTRVSSA-ODYCNIDGSA-N. The full InChI is InChI=1S/C54H92N8O6S/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-47(63)67-40-45(68-48(64)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2)41-69-42-46(55)52(65)58-44-36-34-43(35-37-44)39-62-51-49(59-54(62)66)50(56)60-53(61-51)57-38-9-6-3/h34-37,45-46H,4-33,38-42,55H2,1-3H3,(H,58,65)(H,59,66)(H3,56,57,60,61)/t45-,46?/m1/s1.

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

[(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 981.45 g/mol, XLogP of 12.38, 43 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 140641298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).