[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

C23H30N6O7P+ — CID 166740529

About [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (PubChem CID 166740529) has the molecular formula C23H30N6O7P+ and a molecular weight of 533.50 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• PubChem CID: 166740529
• Molecular Formula: C23H30N6O7P+
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.19
• IUPAC Name: [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• SMILES: CCC(=O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C#N)CO[P+](=O)N[C@@H](C)C(=O)OCC1CCC1
• InChI: InChI=1S/C23H30N6O7P/c1-3-20(30)35-19-9-18(16-7-8-17-21(25)26-13-27-29(16)17)36-23(19,11-24)12-34-37(32)28-14(2)22(31)33-10-15-5-4-6-15/h7-8,13-15,18-19H,3-6,9-10,12H2,1-2H3,(H,28,32)(H2,25,26,27)/q+1/t14-,18+,19-,23+/m0/s1
• InChIKey: VAUYNAIWIYUFJB-IJFYOMKJSA-N
• XLogP: 2.35
• TPSA: 180.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
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,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (CID 166740529) is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium is CCC(=O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C#N)CO[P+](=O)N[C@@H](C)C(=O)OCC1CCC1.

What is the InChIKey of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The InChIKey is VAUYNAIWIYUFJB-IJFYOMKJSA-N. The full InChI is InChI=1S/C23H30N6O7P/c1-3-20(30)35-19-9-18(16-7-8-17-21(25)26-13-27-29(16)17)36-23(19,11-24)12-34-37(32)28-14(2)22(31)33-10-15-5-4-6-15/h7-8,13-15,18-19H,3-6,9-10,12H2,1-2H3,(H,28,32)(H2,25,26,27)/q+1/t14-,18+,19-,23+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium has a molecular weight of 533.50 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-[[(2S)-1-(cyclobutylmethoxy)-1-oxopropan-2-yl]amino]-oxophosphanium is sourced from PubChem (CID 166740529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).