1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C17H18IN7O6 — CID 11341745

About 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11341745) has the molecular formula C17H18IN7O6 and a molecular weight of 543.28 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 11341745
• Molecular Formula: C17H18IN7O6
• Molecular Weight: 543.28 g/mol
• Exact Mass: 543.04
• IUPAC Name: 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](n3cc(Cn4cc(I)c(=O)[nH]c4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18IN7O6/c1-8-3-24(17(30)19-14(8)27)13-2-11(12(7-26)31-13)25-5-9(21-22-25)4-23-6-10(18)15(28)20-16(23)29/h3,5-6,11-13,26H,2,4,7H2,1H3,(H,19,27,30)(H,20,28,29)/t11-,12+,13+/m0/s1
• InChIKey: QQIJAJXOAAOQTE-YNEHKIRRSA-N
• XLogP: -1.54
• TPSA: 169.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.28
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11341745) is 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](n3cc(Cn4cc(I)c(=O)[nH]c4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is QQIJAJXOAAOQTE-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H18IN7O6/c1-8-3-24(17(30)19-14(8)27)13-2-11(12(7-26)31-13)25-5-9(21-22-25)4-23-6-10(18)15(28)20-16(23)29/h3,5-6,11-13,26H,2,4,7H2,1H3,(H,19,27,30)(H,20,28,29)/t11-,12+,13+/m0/s1.

What are the key properties of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 543.28 g/mol, XLogP of -1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11341745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).