[(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium

C22H23N5O8P+ — CID 170232185

About [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium

[(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium (PubChem CID 170232185) has the molecular formula C22H23N5O8P+ and a molecular weight of 516.43 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium
• PubChem CID: 170232185
• Molecular Formula: C22H23N5O8P+
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.13
• IUPAC Name: [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium
• SMILES: CO[C@](C#N)(CO[P+](=O)Oc1ccccc1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C22H23N5O8P/c1-14(28)33-19(17-9-10-18-21(24)25-13-26-27(17)18)20(34-15(2)29)22(11-23,31-3)12-32-36(30)35-16-7-5-4-6-8-16/h4-10,13,19-20H,12H2,1-3H3,(H2,24,25,26)/q+1/t19-,20-,22+/m0/s1
• InChIKey: SPAXBVDYXVJVHX-JAXLGGSGSA-N
• XLogP: 2.51
• TPSA: 177.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium?

The IUPAC name of [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium (CID 170232185) is [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium.

What is the SMILES notation for [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium?

The canonical SMILES for [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium is CO[C@](C#N)(CO[P+](=O)Oc1ccccc1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)c1ccc2c(N)ncnn12.

What is the InChIKey of [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium?

The InChIKey is SPAXBVDYXVJVHX-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H23N5O8P/c1-14(28)33-19(17-9-10-18-21(24)25-13-26-27(17)18)20(34-15(2)29)22(11-23,31-3)12-32-36(30)35-16-7-5-4-6-8-16/h4-10,13,19-20H,12H2,1-3H3,(H2,24,25,26)/q+1/t19-,20-,22+/m0/s1.

What are the key properties of [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium?

[(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium has a molecular weight of 516.43 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium is sourced from PubChem (CID 170232185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).