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

C15H19N3O4 — CID 54045118

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile (PubChem CID 54045118) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile
• PubChem CID: 54045118
• Molecular Formula: C15H19N3O4
• Molecular Weight: 305.33 g/mol
• Exact Mass: 305.14
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile
• SMILES: CCC(C)C#Cc1c(C#N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H19N3O4/c1-3-9(2)4-5-11-10(6-16)17-8-18(11)15-14(21)13(20)12(7-19)22-15/h8-9,12-15,19-21H,3,7H2,1-2H3/t9?,12-,13-,14-,15-/m1/s1
• InChIKey: LOZUUYKOJGVOLP-QKXLINDUSA-N
• XLogP: -0.24
• TPSA: 111.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.33
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile (CID 54045118) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile.

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

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile is CCC(C)C#Cc1c(C#N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

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

The InChIKey is LOZUUYKOJGVOLP-QKXLINDUSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-9(2)4-5-11-10(6-16)17-8-18(11)15-14(21)13(20)12(7-19)22-15/h8-9,12-15,19-21H,3,7H2,1-2H3/t9?,12-,13-,14-,15-/m1/s1.

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile has a molecular weight of 305.33 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile is sourced from PubChem (CID 54045118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).