1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid

C27H47N3O7 — CID 173346952

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid (PubChem CID 173346952) has the molecular formula C27H47N3O7 and a molecular weight of 525.69 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid
• PubChem CID: 173346952
• Molecular Formula: C27H47N3O7
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.34
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1
• InChI: InChI=1S/C18H34O2.C9H13N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-8(16)4-1-12(3-11-4)9-7(15)6(14)5(2-13)17-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3,5-7,9,13-15H,2H2,(H2,10,16)/b10-9-;/t;5-,6-,7-,9-/m.1/s1
• InChIKey: JKNOIETYMSRYOF-HTROMKKUSA-N
• XLogP: 3.70
• TPSA: 168.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid (CID 173346952) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid?

The InChIKey is JKNOIETYMSRYOF-HTROMKKUSA-N. The full InChI is InChI=1S/C18H34O2.C9H13N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-8(16)4-1-12(3-11-4)9-7(15)6(14)5(2-13)17-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3,5-7,9,13-15H,2H2,(H2,10,16)/b10-9-;/t;5-,6-,7-,9-/m.1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid has a molecular weight of 525.69 g/mol, XLogP of 3.70, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 173346952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).