5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

C13H17N3O7 — CID 57276390

About 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide (PubChem CID 57276390) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
• PubChem CID: 57276390
• Molecular Formula: C13H17N3O7
• Molecular Weight: 327.29 g/mol
• Exact Mass: 327.11
• IUPAC Name: 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
• SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CC(O)CO
• InChI: InChI=1S/C13H17N3O7/c14-12(22)9-7(2-1-6(19)3-17)16(5-15-9)13-11(21)10(20)8(4-18)23-13/h5-6,8,10-11,13,17-21H,3-4H2,(H2,14,22)/t6?,8-,10-,11-,13-/m1/s1
• InChIKey: AIFPLAMBIMGVTG-AFPHGCNRSA-N
• XLogP: -3.70
• TPSA: 171.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	327.29
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?

The IUPAC name of 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide (CID 57276390) is 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide.

What is the SMILES notation for 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide is NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CC(O)CO.

What is the InChIKey of 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?

The InChIKey is AIFPLAMBIMGVTG-AFPHGCNRSA-N. The full InChI is InChI=1S/C13H17N3O7/c14-12(22)9-7(2-1-6(19)3-17)16(5-15-9)13-11(21)10(20)8(4-18)23-13/h5-6,8,10-11,13,17-21H,3-4H2,(H2,14,22)/t6?,8-,10-,11-,13-/m1/s1.

What are the key properties of 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?

5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide has a molecular weight of 327.29 g/mol, XLogP of -3.70, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 57276390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).