[3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H31N6O10P — CID 166023272

About [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166023272) has the molecular formula C25H31N6O10P and a molecular weight of 606.53 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166023272
• Molecular Formula: C25H31N6O10P
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.18
• IUPAC Name: [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [C-]#[N+][C@]1(COP(=O)(N[C@@H](C)C(=O)OCC(CO)CO)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H31N6O10P/c1-15(24(36)38-12-16(10-32)11-33)30-42(37,41-17-6-4-3-5-7-17)39-13-25(27-2)22(35)20(34)21(40-25)18-8-9-19-23(26)28-14-29-31(18)19/h3-9,14-16,20-22,32-35H,10-13H2,1H3,(H,30,37)(H2,26,28,29)/t15-,20-,21-,22-,25+,42?/m0/s1
• InChIKey: QGLTVQLYWXFBRG-UFCSCHNESA-N
• XLogP: 0.05
• TPSA: 224.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166023272) is [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [C-]#[N+][C@]1(COP(=O)(N[C@@H](C)C(=O)OCC(CO)CO)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QGLTVQLYWXFBRG-UFCSCHNESA-N. The full InChI is InChI=1S/C25H31N6O10P/c1-15(24(36)38-12-16(10-32)11-33)30-42(37,41-17-6-4-3-5-7-17)39-13-25(27-2)22(35)20(34)21(40-25)18-8-9-19-23(26)28-14-29-31(18)19/h3-9,14-16,20-22,32-35H,10-13H2,1H3,(H,30,37)(H2,26,28,29)/t15-,20-,21-,22-,25+,42?/m0/s1.

What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 606.53 g/mol, XLogP of 0.05, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166023272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).