[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium

C18H26N6O7P+ — CID 170233336

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium (PubChem CID 170233336) has the molecular formula C18H26N6O7P+ and a molecular weight of 469.42 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium
• PubChem CID: 170233336
• Molecular Formula: C18H26N6O7P+
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.16
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium
• SMILES: CCCOC(=O)[C@H](C)N[P+](=O)OC[C@@](C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C18H26N6O7P/c1-4-7-30-17(27)11(2)23-32(28)31-9-18(8-19,29-3)15(26)14(25)12-5-6-13-16(20)21-10-22-24(12)13/h5-6,10-11,14-15,25-26H,4,7,9H2,1-3H3,(H,23,28)(H2,20,21,22)/q+1/t11-,14-,15-,18+/m0/s1
• InChIKey: SULZBNYIOJDJHH-FGVQXAILSA-N
• XLogP: 0.22
• TPSA: 194.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium (CID 170233336) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium.

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

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

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

The InChIKey is SULZBNYIOJDJHH-FGVQXAILSA-N. The full InChI is InChI=1S/C18H26N6O7P/c1-4-7-30-17(27)11(2)23-32(28)31-9-18(8-19,29-3)15(26)14(25)12-5-6-13-16(20)21-10-22-24(12)13/h5-6,10-11,14-15,25-26H,4,7,9H2,1-3H3,(H,23,28)(H2,20,21,22)/q+1/t11-,14-,15-,18+/m0/s1.

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

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium has a molecular weight of 469.42 g/mol, XLogP of 0.22, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-oxo-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 170233336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).