[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol

C68H63F3N10O15 — CID 123805586

About [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol

[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol (PubChem CID 123805586) has the molecular formula C68H63F3N10O15 and a molecular weight of 1317.30 g/mol. Its IUPAC name is [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
• PubChem CID: 123805586
• Molecular Formula: C68H63F3N10O15
• Molecular Weight: 1317.30 g/mol
• Exact Mass: 1316.44
• IUPAC Name: [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
• SMILES: Cc1ncnn2c(C3(C#N)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.Cc1ncnn2c(C3(O)O[C@H](CO)[C@@H](O)[C@@]3(C)F)ccc12.Cc1ncnn2c([C@]3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12
• InChI: InChI=1S/C28H23FN4O5.C27H24FN3O6.C13H16FN3O4/c1-18-21-13-14-23(33(21)32-17-31-18)28(16-30)27(2,29)24(37-26(35)20-11-7-4-8-12-20)22(38-28)15-36-25(34)19-9-5-3-6-10-19;1-17-20-13-14-22(31(20)30-16-29-17)27(34)26(2,28)23(36-25(33)19-11-7-4-8-12-19)21(37-27)15-35-24(32)18-9-5-3-6-10-18;1-7-8-3-4-10(17(8)16-6-15-7)13(20)12(2,14)11(19)9(5-18)21-13/h3-14,17,22,24H,15H2,1-2H3;3-14,16,21,23,34H,15H2,1-2H3;3-4,6,9,11,18-20H,5H2,1-2H3/t22-,24-,27-,28?;21-,23-,26-,27+;9-,11-,12-,13?/m111/s1
• InChIKey: QLIVLOORGOHOQT-JQHCTRNRSA-N
• XLogP: 7.02
• TPSA: 328.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.30
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

The IUPAC name of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol (CID 123805586) is [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol.

What is the SMILES notation for [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

The canonical SMILES for [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol is Cc1ncnn2c(C3(C#N)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.Cc1ncnn2c(C3(O)O[C@H](CO)[C@@H](O)[C@@]3(C)F)ccc12.Cc1ncnn2c([C@]3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.

What is the InChIKey of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

The InChIKey is QLIVLOORGOHOQT-JQHCTRNRSA-N. The full InChI is InChI=1S/C28H23FN4O5.C27H24FN3O6.C13H16FN3O4/c1-18-21-13-14-23(33(21)32-17-31-18)28(16-30)27(2,29)24(37-26(35)20-11-7-4-8-12-20)22(38-28)15-36-25(34)19-9-5-3-6-10-19;1-17-20-13-14-22(31(20)30-16-29-17)27(34)26(2,28)23(36-25(33)19-11-7-4-8-12-19)21(37-27)15-35-24(32)18-9-5-3-6-10-18;1-7-8-3-4-10(17(8)16-6-15-7)13(20)12(2,14)11(19)9(5-18)21-13/h3-14,17,22,24H,15H2,1-2H3;3-14,16,21,23,34H,15H2,1-2H3;3-4,6,9,11,18-20H,5H2,1-2H3/t22-,24-,27-,28?;21-,23-,26-,27+;9-,11-,12-,13?/m111/s1.

What are the key properties of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol has a molecular weight of 1317.30 g/mol, XLogP of 7.02, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5S)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol is sourced from PubChem (CID 123805586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).