(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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium

C24H28N7O8P — CID 145074560

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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium

(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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium (PubChem CID 145074560) has the molecular formula C24H28N7O8P and a molecular weight of 573.50 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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium.

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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium
• PubChem CID: 145074560
• Molecular Formula: C24H28N7O8P
• Molecular Weight: 573.50 g/mol
• Exact Mass: 573.17
• 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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium
• SMILES: CC(C)OC(=O)C(C)N/N=[P+](\[O-])Oc1ccc(OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C24H28N7O8P/c1-13(2)37-23(34)14(3)29-30-40(35)39-16-6-4-15(5-7-16)36-10-18-20(32)21(33)24(11-25,38-18)19-9-8-17-22(26)27-12-28-31(17)19/h4-9,12-14,18,20-21,29,32-33H,10H2,1-3H3,(H2,26,27,28)/t14?,18-,20-,21-,24+/m1/s1
• InChIKey: CDHXQIUIWCCTOW-UPPSSQKPSA-N
• XLogP: 0.31
• TPSA: 221.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	0.31
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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium?

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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium (CID 145074560) 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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium.

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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium?

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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium is CC(C)OC(=O)C(C)N/N=[P+](\[O-])Oc1ccc(OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1.

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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium?

The InChIKey is CDHXQIUIWCCTOW-UPPSSQKPSA-N. The full InChI is InChI=1S/C24H28N7O8P/c1-13(2)37-23(34)14(3)29-30-40(35)39-16-6-4-15(5-7-16)36-10-18-20(32)21(33)24(11-25,38-18)19-9-8-17-22(26)27-12-28-31(17)19/h4-9,12-14,18,20-21,29,32-33H,10H2,1-3H3,(H2,26,27,28)/t14?,18-,20-,21-,24+/m1/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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium?

(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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium has a molecular weight of 573.50 g/mol, XLogP of 0.31, 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]-oxido-[(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinylidene]phosphanium is sourced from PubChem (CID 145074560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).