propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30BrN4O8P — CID 135242415

About propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 135242415) has the molecular formula C24H30BrN4O8P and a molecular weight of 613.40 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 135242415
• Molecular Formula: C24H30BrN4O8P
• Molecular Weight: 613.40 g/mol
• Exact Mass: 612.10
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1ncnn2c([C@@H]3O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@H]3O)cc(Br)c12
• InChI: InChI=1S/C24H30BrN4O8P/c1-13(2)35-24(32)15(4)28-38(33,37-16-8-6-5-7-9-16)34-11-19-21(30)22(31)23(36-19)18-10-17(25)20-14(3)26-12-27-29(18)20/h5-10,12-13,15,19,21-23,30-31H,11H2,1-4H3,(H,28,33)/t15-,19-,21-,22-,23+,38?/m1/s1
• InChIKey: SIGVIRRPFZITAT-HWJHNWQZSA-N
• XLogP: 3.10
• TPSA: 153.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.40
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 135242415) is propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1ncnn2c([C@@H]3O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@H]3O)cc(Br)c12.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SIGVIRRPFZITAT-HWJHNWQZSA-N. The full InChI is InChI=1S/C24H30BrN4O8P/c1-13(2)35-24(32)15(4)28-38(33,37-16-8-6-5-7-9-16)34-11-19-21(30)22(31)23(36-19)18-10-17(25)20-14(3)26-12-27-29(18)20/h5-10,12-13,15,19,21-23,30-31H,11H2,1-4H3,(H,28,33)/t15-,19-,21-,22-,23+,38?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 613.40 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3S,4R,5S)-5-(5-bromo-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135242415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).