[1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide

C12H15IN4O6 — CID 21148134

About [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide

[1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide (PubChem CID 21148134) has the molecular formula C12H15IN4O6 and a molecular weight of 438.18 g/mol. Its IUPAC name is [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide.

Molecular Properties

• Compound Name: [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide
• PubChem CID: 21148134
• Molecular Formula: C12H15IN4O6
• Molecular Weight: 438.18 g/mol
• Exact Mass: 438.00
• IUPAC Name: [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide
• SMILES: N#CNC(CI)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H15IN4O6/c13-1-6(15-4-14)5-2-17(12(22)16-10(5)21)11-9(20)8(19)7(3-18)23-11/h2,6-9,11,15,18-20H,1,3H2,(H,16,21,22)
• InChIKey: JMYZFICUJFUOFR-UHFFFAOYSA-N
• XLogP: -2.31
• TPSA: 160.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.18
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide?

The IUPAC name of [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide (CID 21148134) is [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide.

What is the SMILES notation for [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide?

The canonical SMILES for [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide is N#CNC(CI)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O.

What is the InChIKey of [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide?

The InChIKey is JMYZFICUJFUOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O6/c13-1-6(15-4-14)5-2-17(12(22)16-10(5)21)11-9(20)8(19)7(3-18)23-11/h2,6-9,11,15,18-20H,1,3H2,(H,16,21,22).

What are the key properties of [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide?

[1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide has a molecular weight of 438.18 g/mol, XLogP of -2.31, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide is sourced from PubChem (CID 21148134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).