2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate

C23H31N6O7P — CID 147657817

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

2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate (PubChem CID 147657817) has the molecular formula C23H31N6O7P and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate
• PubChem CID: 147657817
• Molecular Formula: C23H31N6O7P
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@@H](C)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H31N6O7P/c1-14(2)23(31)33-10-9-28-37(32,36-16-7-5-4-6-8-16)34-12-18-19(30)15(3)20(35-18)17-11-25-22-21(24)26-13-27-29(17)22/h4-8,11,13-15,18-20,30H,9-10,12H2,1-3H3,(H,28,32)(H2,24,26,27)/t15-,18+,19-,20+,37?/m0/s1
• InChIKey: GKTGXECDVMAELY-CHDDJQSCSA-N
• XLogP: 2.14
• TPSA: 172.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate?

The IUPAC name of 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate (CID 147657817) is 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate.

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

The canonical SMILES for 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate is CC(C)C(=O)OCCNP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@@H](C)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is GKTGXECDVMAELY-CHDDJQSCSA-N. The full InChI is InChI=1S/C23H31N6O7P/c1-14(2)23(31)33-10-9-28-37(32,36-16-7-5-4-6-8-16)34-12-18-19(30)15(3)20(35-18)17-11-25-22-21(24)26-13-27-29(17)22/h4-8,11,13-15,18-20,30H,9-10,12H2,1-3H3,(H,28,32)(H2,24,26,27)/t15-,18+,19-,20+,37?/m0/s1.

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

2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate has a molecular weight of 534.51 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl 2-methylpropanoate is sourced from PubChem (CID 147657817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).