S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate

C33H58N6O12P2S — CID 139594859

About S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate

S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate (PubChem CID 139594859) has the molecular formula C33H58N6O12P2S and a molecular weight of 824.87 g/mol. Its IUPAC name is S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate.

Molecular Properties

• Compound Name: S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate
• PubChem CID: 139594859
• Molecular Formula: C33H58N6O12P2S
• Molecular Weight: 824.87 g/mol
• Exact Mass: 824.33
• IUPAC Name: S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
• InChI: InChI=1S/C33H58N6O12P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(41)54-21-19-35-26(40)18-20-48-53(46,47)49-22-25-30(51-52(43,44)45)29(42)33(50-25)39-24-38-28-31(34)36-23-37-32(28)39/h23-25,29-30,33,42H,2-22H2,1H3,(H,35,40)(H,46,47)(H2,34,36,37)(H2,43,44,45)
• InChIKey: FBSWPSVCYDEDDR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 267.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	824.87
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate?

The IUPAC name of S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate (CID 139594859) is S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate.

What is the SMILES notation for S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate?

The canonical SMILES for S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate is CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.

What is the InChIKey of S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate?

The InChIKey is FBSWPSVCYDEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N6O12P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(41)54-21-19-35-26(40)18-20-48-53(46,47)49-22-25-30(51-52(43,44)45)29(42)33(50-25)39-24-38-28-31(34)36-23-37-32(28)39/h23-25,29-30,33,42H,2-22H2,1H3,(H,35,40)(H,46,47)(H2,34,36,37)(H2,43,44,45).

What are the key properties of S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate?

S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate has a molecular weight of 824.87 g/mol, XLogP of 5.31, 29 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropanoylamino]ethyl] octadecanethioate is sourced from PubChem (CID 139594859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).