2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C24H27N6O8P — CID 166732206

About 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 166732206) has the molecular formula C24H27N6O8P and a molecular weight of 558.49 g/mol. Its IUPAC name is 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 166732206
• Molecular Formula: C24H27N6O8P
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.16
• IUPAC Name: 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: CC(N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H27N6O8P/c1-14(22(31)32)29-39(33,38-15-7-5-4-6-8-15)34-11-17-19-20(37-23(2,3)36-19)24(12-25,35-17)18-10-9-16-21(26)27-13-28-30(16)18/h4-10,13-14,17,19-20H,11H2,1-3H3,(H,29,33)(H,31,32)(H2,26,27,28)/t14?,17-,19-,20-,24+,39+/m1/s1
• InChIKey: PFCGXTAHIMJZAD-BPOYMKABSA-N
• XLogP: 2.22
• TPSA: 192.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
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 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 166732206) is 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is CC(N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is PFCGXTAHIMJZAD-BPOYMKABSA-N. The full InChI is InChI=1S/C24H27N6O8P/c1-14(22(31)32)29-39(33,38-15-7-5-4-6-8-15)34-11-17-19-20(37-23(2,3)36-19)24(12-25,35-17)18-10-9-16-21(26)27-13-28-30(16)18/h4-10,13-14,17,19-20H,11H2,1-3H3,(H,29,33)(H,31,32)(H2,26,27,28)/t14?,17-,19-,20-,24+,39+/m1/s1.

What are the key properties of 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 558.49 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 166732206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).