3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione

C20H22FN5O4S — CID 58445177

About 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione

3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 58445177) has the molecular formula C20H22FN5O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 58445177
• Molecular Formula: C20H22FN5O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cc2ccc(-c3cn(C[18F])nn3)cc2)c1=O
• InChI: InChI=1S/C20H22FN5O4S/c1-12-7-25(18-6-16(28)17(10-27)31-18)20(30)26(19(12)29)8-13-2-4-14(5-3-13)15-9-24(11-21)23-22-15/h2-5,7,9,16-18,27-28H,6,8,10-11H2,1H3/t16?,17-,18?/m1/s1/i21-1
• InChIKey: YCOBZEKUQLRFRA-IPJQKJNDSA-N
• XLogP: 0.91
• TPSA: 115.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 58445177) is 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cc2ccc(-c3cn(C[18F])nn3)cc2)c1=O.

What is the InChIKey of 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is YCOBZEKUQLRFRA-IPJQKJNDSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-12-7-25(18-6-16(28)17(10-27)31-18)20(30)26(19(12)29)8-13-2-4-14(5-3-13)15-9-24(11-21)23-22-15/h2-5,7,9,16-18,27-28H,6,8,10-11H2,1H3/t16?,17-,18?/m1/s1/i21-1.

What are the key properties of 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?

3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 446.49 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-((18F)fluoromethyl)triazol-4-yl]phenyl]methyl]-1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 58445177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).