(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

C14H16N5O6P — CID 169313018

About (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (PubChem CID 169313018) has the molecular formula C14H16N5O6P and a molecular weight of 382.29 g/mol. Its IUPAC name is (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.

Molecular Properties

• Compound Name: (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
• PubChem CID: 169313018
• Molecular Formula: C14H16N5O6P
• Molecular Weight: 382.29 g/mol
• Exact Mass: 382.09
• IUPAC Name: (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
• SMILES: [2H]c1cc([C@]2(C#N)O[C@@H]3CO[P@@](=O)(OCC)O[C@H]3[C@H]2O)n2ncnc(N)c12
• InChI: InChI=1S/C14H16N5O6P/c1-2-22-26(21)23-5-9-11(25-26)12(20)14(6-15,24-9)10-4-3-8-13(16)17-7-18-19(8)10/h3-4,7,9,11-12,20H,2,5H2,1H3,(H2,16,17,18)/t9-,11-,12-,14+,26-/m1/s1/i3D
• InChIKey: IJMUFKGSNLMCNZ-SUGFHHSJSA-N
• XLogP: 0.35
• TPSA: 154.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.29
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

The IUPAC name of (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (CID 169313018) is (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.

What is the SMILES notation for (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

The canonical SMILES for (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is [2H]c1cc([C@]2(C#N)O[C@@H]3CO[P@@](=O)(OCC)O[C@H]3[C@H]2O)n2ncnc(N)c12.

What is the InChIKey of (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

The InChIKey is IJMUFKGSNLMCNZ-SUGFHHSJSA-N. The full InChI is InChI=1S/C14H16N5O6P/c1-2-22-26(21)23-5-9-11(25-26)12(20)14(6-15,24-9)10-4-3-8-13(16)17-7-18-19(8)10/h3-4,7,9,11-12,20H,2,5H2,1H3,(H2,16,17,18)/t9-,11-,12-,14+,26-/m1/s1/i3D.

What are the key properties of (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?

(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile has a molecular weight of 382.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is sourced from PubChem (CID 169313018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).