methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31N6O8P — CID 170219445

About methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170219445) has the molecular formula C23H31N6O8P and a molecular weight of 550.51 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170219445
• Molecular Formula: C23H31N6O8P
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.19
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C/N=C/[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@@H](C2CC=C3C(N)=NC=NN32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H31N6O8P/c1-14(22(32)34-3)28-38(33,37-15-7-5-4-6-8-15)35-12-23(11-25-2)20(31)18(30)19(36-23)16-9-10-17-21(24)26-13-27-29(16)17/h4-8,10-11,13-14,16,18-20,30-31H,9,12H2,1-3H3,(H,28,33)(H2,24,26,27)/b25-11+/t14-,16?,18-,19-,20-,23+,38-/m0/s1
• InChIKey: QDVTURLRUDDGRB-XPBWOORLSA-N
• XLogP: 0.17
• TPSA: 189.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170219445) is methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C/N=C/[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)O[C@@H](C2CC=C3C(N)=NC=NN32)[C@H](O)[C@@H]1O.

What is the InChIKey of methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QDVTURLRUDDGRB-XPBWOORLSA-N. The full InChI is InChI=1S/C23H31N6O8P/c1-14(22(32)34-3)28-38(33,37-15-7-5-4-6-8-15)35-12-23(11-25-2)20(31)18(30)19(36-23)16-9-10-17-21(24)26-13-27-29(16)17/h4-8,10-11,13-14,16,18-20,30-31H,9,12H2,1-3H3,(H,28,33)(H2,24,26,27)/b25-11+/t14-,16?,18-,19-,20-,23+,38-/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 550.51 g/mol, XLogP of 0.17, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methyliminomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170219445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).