[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate

C48H62F2N12O15P2 — CID 159101450

About [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate

[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate (PubChem CID 159101450) has the molecular formula C48H62F2N12O15P2 and a molecular weight of 1147.04 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 159101450
• Molecular Formula: C48H62F2N12O15P2
• Molecular Weight: 1147.04 g/mol
• Exact Mass: 1146.39
• IUPAC Name: [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]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)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C26H34FN6O8P.C22H28FN6O7P/c1-6-37-25(35)16(4)32-42(36,41-17-10-8-7-9-11-17)38-13-19-21(40-24(34)15(2)3)26(5,27)20(39-19)18-12-29-23-22(28)30-14-31-33(18)23;1-4-33-21(31)13(2)28-37(32,36-14-8-6-5-7-9-14)34-11-16-17(30)22(3,23)18(35-16)15-10-25-20-19(24)26-12-27-29(15)20/h7-12,14-16,19-21H,6,13H2,1-5H3,(H,32,36)(H2,28,30,31);5-10,12-13,16-18,30H,4,11H2,1-3H3,(H,28,32)(H2,24,26,27)/t16-,19+,20-,21+,26-,42?;13-,16+,17+,18-,22+,37?/m00/s1
• InChIKey: KDIJMRRBYVVAKA-BHLHPJNKSA-N
• XLogP: 5.17
• TPSA: 350.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate (CID 159101450) is [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]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)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KDIJMRRBYVVAKA-BHLHPJNKSA-N. The full InChI is InChI=1S/C26H34FN6O8P.C22H28FN6O7P/c1-6-37-25(35)16(4)32-42(36,41-17-10-8-7-9-11-17)38-13-19-21(40-24(34)15(2)3)26(5,27)20(39-19)18-12-29-23-22(28)30-14-31-33(18)23;1-4-33-21(31)13(2)28-37(32,36-14-8-6-5-7-9-14)34-11-16-17(30)22(3,23)18(35-16)15-10-25-20-19(24)26-12-27-29(15)20/h7-12,14-16,19-21H,6,13H2,1-5H3,(H,32,36)(H2,28,30,31);5-10,12-13,16-18,30H,4,11H2,1-3H3,(H,28,32)(H2,24,26,27)/t16-,19+,20-,21+,26-,42?;13-,16+,17+,18-,22+,37?/m00/s1.

What are the key properties of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate?

[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1147.04 g/mol, XLogP of 5.17, 22 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-4-methyloxolan-3-yl] 2-methylpropanoate;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-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159101450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).