propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate

C19H26N7O5P — CID 126746723

About propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate

propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate (PubChem CID 126746723) has the molecular formula C19H26N7O5P and a molecular weight of 463.44 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate
• PubChem CID: 126746723
• Molecular Formula: C19H26N7O5P
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.17
• IUPAC Name: propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP1OCNC2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H](C)[C@@H]2O1
• InChI: InChI=1S/C19H26N7O5P/c1-10(2)29-18(27)12(4)25-32-28-9-23-17-15(31-32)11(3)19(7-20,30-17)14-6-5-13-16(21)22-8-24-26(13)14/h5-6,8,10-12,15,17,23,25H,9H2,1-4H3,(H2,21,22,24)/t11-,12-,15-,17?,19+,32?/m0/s1
• InChIKey: WEVQDYNYKJIJMG-FJLDHCDHSA-N
• XLogP: 1.14
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	1.14
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 propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate (CID 126746723) is propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP1OCNC2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H](C)[C@@H]2O1.

What is the InChIKey of propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate?

The InChIKey is WEVQDYNYKJIJMG-FJLDHCDHSA-N. The full InChI is InChI=1S/C19H26N7O5P/c1-10(2)29-18(27)12(4)25-32-28-9-23-17-15(31-32)11(3)19(7-20,30-17)14-6-5-13-16(21)22-8-24-26(13)14/h5-6,8,10-12,15,17,23,25H,9H2,1-4H3,(H2,21,22,24)/t11-,12-,15-,17?,19+,32?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate?

propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate has a molecular weight of 463.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(7R,8S,8aS)-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-cyano-8-methyl-5,5a,8,8a-tetrahydro-4H-furo[2,3-f][1,3,5,2]dioxazaphosphepin-2-yl]amino]propanoate is sourced from PubChem (CID 126746723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).