ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H30FN6O7P — CID 56600551

About ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 56600551) has the molecular formula C26H30FN6O7P and a molecular weight of 588.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 56600551
• Molecular Formula: C26H30FN6O7P
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.19
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H30FN6O7P/c1-4-37-25(35)15(2)32-41(36,40-19-11-7-9-16-8-5-6-10-17(16)19)38-13-20-21(34)26(3,27)22(39-20)18-12-29-24-23(28)30-14-31-33(18)24/h5-12,14-15,20-22,34H,4,13H2,1-3H3,(H,32,36)(H2,28,30,31)/t15-,20+,21+,22-,26+,41?/m0/s1
• InChIKey: OVRMLYNOYDOLIN-JJDNRWPYSA-N
• XLogP: 3.13
• TPSA: 172.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	3.13
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 ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 56600551) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is OVRMLYNOYDOLIN-JJDNRWPYSA-N. The full InChI is InChI=1S/C26H30FN6O7P/c1-4-37-25(35)15(2)32-41(36,40-19-11-7-9-16-8-5-6-10-17(16)19)38-13-20-21(34)26(3,27)22(39-20)18-12-29-24-23(28)30-14-31-33(18)24/h5-12,14-15,20-22,34H,4,13H2,1-3H3,(H,32,36)(H2,28,30,31)/t15-,20+,21+,22-,26+,41?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 588.53 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 56600551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).