[(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H17F3N3O11P — CID 153183391

About [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 153183391) has the molecular formula C18H17F3N3O11P and a molecular weight of 539.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 153183391
• Molecular Formula: C18H17F3N3O11P
• Molecular Weight: 539.31 g/mol
• Exact Mass: 539.06
• IUPAC Name: [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1Cc1noc2ccc(OC(F)(F)F)cc12
• InChI: InChI=1S/C18H17F3N3O11P/c19-18(20,21)34-8-1-2-11-9(5-8)10(22-35-11)6-24-13(25)3-4-23(17(24)28)16-15(27)14(26)12(33-16)7-32-36(29,30)31/h1-5,12,14-16,26-27H,6-7H2,(H2,29,30,31)/t12-,14+,15+,16-/m1/s1
• InChIKey: WGPMHHHOQXSCGS-SYAUCNOPSA-N
• XLogP: -0.17
• TPSA: 195.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.31
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 153183391) is [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1Cc1noc2ccc(OC(F)(F)F)cc12.

What is the InChIKey of [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is WGPMHHHOQXSCGS-SYAUCNOPSA-N. The full InChI is InChI=1S/C18H17F3N3O11P/c19-18(20,21)34-8-1-2-11-9(5-8)10(22-35-11)6-24-13(25)3-4-23(17(24)28)16-15(27)14(26)12(33-16)7-32-36(29,30)31/h1-5,12,14-16,26-27H,6-7H2,(H2,29,30,31)/t12-,14+,15+,16-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 539.31 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[2,4-dioxo-3-[[5-(trifluoromethoxy)-1,2-benzoxazol-3-yl]methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 153183391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).