[[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C17H15FN3O13P2-3 — CID 140617307

About [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 140617307) has the molecular formula C17H15FN3O13P2-3 and a molecular weight of 550.26 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 140617307
• Molecular Formula: C17H15FN3O13P2-3
• Molecular Weight: 550.26 g/mol
• Exact Mass: 550.01
• IUPAC Name: [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])C(O)[C@@H]2O)c(=O)n1Cc1noc2cc(F)ccc12
• InChI: InChI=1S/C17H18FN3O13P2/c18-8-1-2-9-10(19-33-11(9)5-8)6-21-13(22)3-4-20(17(21)25)16-15(24)14(23)12(32-16)7-31-36(29,30)34-35(26,27)28/h1-5,12,14-16,23-24H,6-7H2,(H,29,30)(H2,26,27,28)/p-3/t12-,14?,15+,16-/m1/s1
• InChIKey: QJHHTPLDQLTIBA-QSBXLFSZSA-K
• XLogP: -2.71
• TPSA: 241.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.26
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 140617307) is [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])C(O)[C@@H]2O)c(=O)n1Cc1noc2cc(F)ccc12.

What is the InChIKey of [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is QJHHTPLDQLTIBA-QSBXLFSZSA-K. The full InChI is InChI=1S/C17H18FN3O13P2/c18-8-1-2-9-10(19-33-11(9)5-8)6-21-13(22)3-4-20(17(21)25)16-15(24)14(23)12(32-16)7-31-36(29,30)34-35(26,27)28/h1-5,12,14-16,23-24H,6-7H2,(H,29,30)(H2,26,27,28)/p-3/t12-,14?,15+,16-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 550.26 g/mol, XLogP of -2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[3-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 140617307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).