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

C22H33FN5O6P — CID 58039199

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

heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 58039199) has the molecular formula C22H33FN5O6P and a molecular weight of 513.51 g/mol. Its IUPAC name is heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 58039199
• Molecular Formula: C22H33FN5O6P
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.22
• IUPAC Name: heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CCCCCCCOC(=O)[C@H](C)NP1(=O)OC[C@H]2O[C@@H](c3cnc4c(C)ncnn34)[C@](C)(F)[C@@H]2O1
• InChI: InChI=1S/C22H33FN5O6P/c1-5-6-7-8-9-10-31-21(29)15(3)27-35(30)32-12-17-19(34-35)22(4,23)18(33-17)16-11-24-20-14(2)25-13-26-28(16)20/h11,13,15,17-19H,5-10,12H2,1-4H3,(H,27,30)/t15-,17+,18-,19+,22-,35?/m0/s1
• InChIKey: GEWIQGAQXNEQBC-DLBXYGFGSA-N
• XLogP: 3.62
• TPSA: 126.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 58039199) is heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

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

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

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

The InChIKey is GEWIQGAQXNEQBC-DLBXYGFGSA-N. The full InChI is InChI=1S/C22H33FN5O6P/c1-5-6-7-8-9-10-31-21(29)15(3)27-35(30)32-12-17-19(34-35)22(4,23)18(33-17)16-11-24-20-14(2)25-13-26-28(16)20/h11,13,15,17-19H,5-10,12H2,1-4H3,(H,27,30)/t15-,17+,18-,19+,22-,35?/m0/s1.

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

heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 513.51 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl (2S)-2-[[(4aR,6S,7S,7aR)-7-fluoro-7-methyl-6-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 58039199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).