1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione

C18H16F3N3O8 — CID 167047138

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione (PubChem CID 167047138) has the molecular formula C18H16F3N3O8 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione
• PubChem CID: 167047138
• Molecular Formula: C18H16F3N3O8
• Molecular Weight: 459.33 g/mol
• Exact Mass: 459.09
• IUPAC Name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione
• SMILES: O=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1noc2c(OC(F)(F)F)cccc12
• InChI: InChI=1S/C18H16F3N3O8/c19-18(20,21)31-10-3-1-2-8-9(22-32-15(8)10)6-24-12(26)4-5-23(17(24)29)16-14(28)13(27)11(7-25)30-16/h1-5,11,13-14,16,25,27-28H,6-7H2
• InChIKey: NDQQXJROBXHCEG-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 149.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.33
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione (CID 167047138) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione is O=c1ccn(C2OC(CO)C(O)C2O)c(=O)n1Cc1noc2c(OC(F)(F)F)cccc12.

What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione?

The InChIKey is NDQQXJROBXHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O8/c19-18(20,21)31-10-3-1-2-8-9(22-32-15(8)10)6-24-12(26)4-5-23(17(24)29)16-14(28)13(27)11(7-25)30-16/h1-5,11,13-14,16,25,27-28H,6-7H2.

What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione?

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 459.33 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[7-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 167047138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).