[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H32N7O8P — CID 156835478

About [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835478) has the molecular formula C26H32N7O8P and a molecular weight of 601.56 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835478
• Molecular Formula: C26H32N7O8P
• Molecular Weight: 601.56 g/mol
• Exact Mass: 601.20
• IUPAC Name: [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H]1CCN(C)C1
• InChI: InChI=1S/C26H32N7O8P/c1-16(25(36)39-18-10-11-32(2)12-18)31-42(37,41-17-6-4-3-5-7-17)38-14-26(13-27)23(35)21(34)22(40-26)19-8-9-20-24(28)29-15-30-33(19)20/h3-9,15-16,18,21-23,34-35H,10-12,14H2,1-2H3,(H,31,37)(H2,28,29,30)/t16-,18+,21-,22-,23-,26+,42?/m0/s1
• InChIKey: LCGXCBCEHPJYBJ-MKWKXKSLSA-N
• XLogP: 0.80
• TPSA: 206.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835478) is [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H]1CCN(C)C1.

What is the InChIKey of [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LCGXCBCEHPJYBJ-MKWKXKSLSA-N. The full InChI is InChI=1S/C26H32N7O8P/c1-16(25(36)39-18-10-11-32(2)12-18)31-42(37,41-17-6-4-3-5-7-17)38-14-26(13-27)23(35)21(34)22(40-26)19-8-9-20-24(28)29-15-30-33(19)20/h3-9,15-16,18,21-23,34-35H,10-12,14H2,1-2H3,(H,31,37)(H2,28,29,30)/t16-,18+,21-,22-,23-,26+,42?/m0/s1.

What are the key properties of [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 601.56 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).