[(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium

C23H23N5O7P+ — CID 163588431

About [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium

[(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium (PubChem CID 163588431) has the molecular formula C23H23N5O7P+ and a molecular weight of 512.44 g/mol. Its IUPAC name is [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium.

Molecular Properties

• Compound Name: [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium
• PubChem CID: 163588431
• Molecular Formula: C23H23N5O7P+
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.13
• IUPAC Name: [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium
• SMILES: CC(C)C(=O)O[C@@H]1/C(=C\O[P+](=O)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]1(C)O
• InChI: InChI=1S/C23H23N5O7P/c1-14(2)21(29)33-19-17(11-32-36(31)35-15-7-5-4-6-8-15)34-23(12-24,22(19,3)30)18-10-9-16-20(25)26-13-27-28(16)18/h4-11,13-14,19,30H,1-3H3,(H2,25,26,27)/q+1/b17-11+/t19-,22-,23+/m1/s1
• InChIKey: GNLSOFXMUXNNEY-YIRZMBLISA-N
• XLogP: 2.97
• TPSA: 171.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium?

The IUPAC name of [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium (CID 163588431) is [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium.

What is the SMILES notation for [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium?

The canonical SMILES for [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium is CC(C)C(=O)O[C@@H]1/C(=C\O[P+](=O)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]1(C)O.

What is the InChIKey of [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium?

The InChIKey is GNLSOFXMUXNNEY-YIRZMBLISA-N. The full InChI is InChI=1S/C23H23N5O7P/c1-14(2)21(29)33-19-17(11-32-36(31)35-15-7-5-4-6-8-15)34-23(12-24,22(19,3)30)18-10-9-16-20(25)26-13-27-28(16)18/h4-11,13-14,19,30H,1-3H3,(H2,25,26,27)/q+1/b17-11+/t19-,22-,23+/m1/s1.

What are the key properties of [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium?

[(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium has a molecular weight of 512.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-ylidene]methoxy]-oxo-phenoxyphosphanium is sourced from PubChem (CID 163588431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).