(2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile

C23H24Br2N5O7P — CID 158926865

About (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile

(2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile (PubChem CID 158926865) has the molecular formula C23H24Br2N5O7P and a molecular weight of 673.25 g/mol. Its IUPAC name is (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
• PubChem CID: 158926865
• Molecular Formula: C23H24Br2N5O7P
• Molecular Weight: 673.25 g/mol
• Exact Mass: 670.98
• IUPAC Name: (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
• SMILES: CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(=O)[nH]c(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H24Br2N5O7P/c1-13(14(2)31)11-38(34,37-15-6-4-3-5-7-15)35-10-17-19(32)23(24,25)22(12-26,36-17)18-9-8-16-20(33)28-21(27)29-30(16)18/h3-9,13,17,19,32H,10-11H2,1-2H3,(H3,27,28,29,33)/t13-,17-,19+,22+,38?/m1/s1
• InChIKey: FEKNWNIEILEOMG-SWQRBIADSA-N
• XLogP: 3.08
• TPSA: 182.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.25
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?

The IUPAC name of (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile (CID 158926865) is (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile.

What is the SMILES notation for (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?

The canonical SMILES for (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile is CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(=O)[nH]c(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.

What is the InChIKey of (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?

The InChIKey is FEKNWNIEILEOMG-SWQRBIADSA-N. The full InChI is InChI=1S/C23H24Br2N5O7P/c1-13(14(2)31)11-38(34,37-15-6-4-3-5-7-15)35-10-17-19(32)23(24,25)22(12-26,36-17)18-9-8-16-20(33)28-21(27)29-30(16)18/h3-9,13,17,19,32H,10-11H2,1-2H3,(H3,27,28,29,33)/t13-,17-,19+,22+,38?/m1/s1.

What are the key properties of (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?

(2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile has a molecular weight of 673.25 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 158926865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).