2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C20H30FN6O6P — CID 56600963

About 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 56600963) has the molecular formula C20H30FN6O6P and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 56600963
• Molecular Formula: C20H30FN6O6P
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H](c3cnc4c(N)ncnn34)[C@](C)(F)[C@@H]2O1
• InChI: InChI=1S/C20H30FN6O6P/c1-5-12(6-2)8-30-19(28)11(3)26-34(29)31-9-14-16(33-34)20(4,21)15(32-14)13-7-23-18-17(22)24-10-25-27(13)18/h7,10-12,14-16H,5-6,8-9H2,1-4H3,(H,26,29)(H2,22,24,25)/t11-,14+,15-,16+,20-,34?/m0/s1
• InChIKey: ZAEARHPDJWWCCO-NKFYLXSBSA-N
• XLogP: 2.36
• TPSA: 152.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	2.36
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 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 56600963) is 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H](c3cnc4c(N)ncnn34)[C@](C)(F)[C@@H]2O1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is ZAEARHPDJWWCCO-NKFYLXSBSA-N. The full InChI is InChI=1S/C20H30FN6O6P/c1-5-12(6-2)8-30-19(28)11(3)26-34(29)31-9-14-16(33-34)20(4,21)15(32-14)13-7-23-18-17(22)24-10-25-27(13)18/h7,10-12,14-16H,5-6,8-9H2,1-4H3,(H,26,29)(H2,22,24,25)/t11-,14+,15-,16+,20-,34?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 500.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 56600963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).