(E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium

C25H28N7O8P — CID 140713884

About (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium

(E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium (PubChem CID 140713884) has the molecular formula C25H28N7O8P and a molecular weight of 585.51 g/mol. Its IUPAC name is (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium.

Molecular Properties

• Compound Name: (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium
• PubChem CID: 140713884
• Molecular Formula: C25H28N7O8P
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.17
• IUPAC Name: (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium
• SMILES: C[C@H](N/N=[P+](\[O-])Oc1ccc(OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1)C(=O)OC1CCC1
• InChI: InChI=1S/C25H28N7O8P/c1-14(24(35)38-16-3-2-4-16)30-31-41(36)40-17-7-5-15(6-8-17)37-11-19-21(33)22(34)25(12-26,39-19)20-10-9-18-23(27)28-13-29-32(18)20/h5-10,13-14,16,19,21-22,30,33-34H,2-4,11H2,1H3,(H2,27,28,29)/t14-,19+,21+,22+,25-/m0/s1
• InChIKey: UDJJNSBTKKJRLL-ZIAGQQMMSA-N
• XLogP: 0.45
• TPSA: 221.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium?

The IUPAC name of (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium (CID 140713884) is (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium.

What is the SMILES notation for (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium?

The canonical SMILES for (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium is C[C@H](N/N=[P+](\[O-])Oc1ccc(OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1)C(=O)OC1CCC1.

What is the InChIKey of (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium?

The InChIKey is UDJJNSBTKKJRLL-ZIAGQQMMSA-N. The full InChI is InChI=1S/C25H28N7O8P/c1-14(24(35)38-16-3-2-4-16)30-31-41(36)40-17-7-5-15(6-8-17)37-11-19-21(33)22(34)25(12-26,39-19)20-10-9-18-23(27)28-13-29-32(18)20/h5-10,13-14,16,19,21-22,30,33-34H,2-4,11H2,1H3,(H2,27,28,29)/t14-,19+,21+,22+,25-/m0/s1.

What are the key properties of (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium?

(E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium has a molecular weight of 585.51 g/mol, XLogP of 0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[4-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy]phenoxy]-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]hydrazinylidene]-oxidophosphanium is sourced from PubChem (CID 140713884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).