2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid

C33H46N6O5 — CID 137025607

About 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid

2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid (PubChem CID 137025607) has the molecular formula C33H46N6O5 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid
• PubChem CID: 137025607
• Molecular Formula: C33H46N6O5
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.35
• IUPAC Name: 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1)C(=O)O
• InChI: InChI=1S/C33H46N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(40)34-22-23-38(33(42)43)24-27-20-21-29(44-27)39-26-37-30-31(39)35-25-36-32(30)41/h3-4,6-7,9-10,12-13,15-16,25-27,29H,2,5,8,11,14,17-24H2,1H3,(H,34,40)(H,42,43)(H,35,36,41)/b4-3-,7-6-,10-9-,13-12-,16-15-/t27-,29+/m0/s1
• InChIKey: ICMVMJDVWVAJQJ-XAXGXEQNSA-N
• XLogP: 5.82
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid?

The IUPAC name of 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid (CID 137025607) is 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid.

What is the SMILES notation for 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid?

The canonical SMILES for 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1)C(=O)O.

What is the InChIKey of 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid?

The InChIKey is ICMVMJDVWVAJQJ-XAXGXEQNSA-N. The full InChI is InChI=1S/C33H46N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(40)34-22-23-38(33(42)43)24-27-20-21-29(44-27)39-26-37-30-31(39)35-25-36-32(30)41/h3-4,6-7,9-10,12-13,15-16,25-27,29H,2,5,8,11,14,17-24H2,1H3,(H,34,40)(H,42,43)(H,35,36,41)/b4-3-,7-6-,10-9-,13-12-,16-15-/t27-,29+/m0/s1.

What are the key properties of 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid?

2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid has a molecular weight of 606.77 g/mol, XLogP of 5.82, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid is sourced from PubChem (CID 137025607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).