2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate

C28H39N6O8P — CID 170219656

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate (PubChem CID 170219656) has the molecular formula C28H39N6O8P and a molecular weight of 618.63 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate
• PubChem CID: 170219656
• Molecular Formula: C28H39N6O8P
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.26
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate
• SMILES: CCC(CC)COC(=O)[C@H](CC)NP(=O)(OC[C@@](C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1
• InChI: InChI=1S/C28H39N6O8P/c1-5-19(6-2)15-40-27(37)21(7-3)33-43(38,42-20-11-9-8-10-12-20)41-17-28(16-29,39-4)25(36)24(35)22-13-14-23-26(30)31-18-32-34(22)23/h8-14,18-19,21,24-25,35-36H,5-7,15,17H2,1-4H3,(H,33,38)(H2,30,31,32)/t21-,24-,25-,28+,43?/m0/s1
• InChIKey: MQMGVPVDYSYFFA-ZOTLFWNISA-N
• XLogP: 3.17
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate (CID 170219656) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate is CCC(CC)COC(=O)[C@H](CC)NP(=O)(OC[C@@](C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate?

The InChIKey is MQMGVPVDYSYFFA-ZOTLFWNISA-N. The full InChI is InChI=1S/C28H39N6O8P/c1-5-19(6-2)15-40-27(37)21(7-3)33-43(38,42-20-11-9-8-10-12-20)41-17-28(16-29,39-4)25(36)24(35)22-13-14-23-26(30)31-18-32-34(22)23/h8-14,18-19,21,24-25,35-36H,5-7,15,17H2,1-4H3,(H,33,38)(H2,30,31,32)/t21-,24-,25-,28+,43?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate has a molecular weight of 618.63 g/mol, XLogP of 3.17, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 170219656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).