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

C22H28ClN6O7P — CID 70960241

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

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 70960241) has the molecular formula C22H28ClN6O7P and a molecular weight of 554.93 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 70960241
• Molecular Formula: C22H28ClN6O7P
• Molecular Weight: 554.93 g/mol
• Exact Mass: 554.14
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@@H](C)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C22H28ClN6O7P/c1-4-33-22(31)13(3)28-37(32,36-15-7-5-14(23)6-8-15)34-10-17-18(30)12(2)19(35-17)16-9-25-21-20(24)26-11-27-29(16)21/h5-9,11-13,17-19,30H,4,10H2,1-3H3,(H,28,32)(H2,24,26,27)/t12-,13-,17+,18-,19+,37?/m0/s1
• InChIKey: BQQSHJQTIMSCHC-LLUDCEQASA-N
• XLogP: 2.54
• TPSA: 172.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.93
LogP ≤ 5	2.54
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,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 70960241) is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@@H](C)[C@@H]1O)Oc1ccc(Cl)cc1.

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

The InChIKey is BQQSHJQTIMSCHC-LLUDCEQASA-N. The full InChI is InChI=1S/C22H28ClN6O7P/c1-4-33-22(31)13(3)28-37(32,36-15-7-5-14(23)6-8-15)34-10-17-18(30)12(2)19(35-17)16-9-25-21-20(24)26-11-27-29(16)21/h5-9,11-13,17-19,30H,4,10H2,1-3H3,(H,28,32)(H2,24,26,27)/t12-,13-,17+,18-,19+,37?/m0/s1.

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

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 554.93 g/mol, XLogP of 2.54, 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,3S,4S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 70960241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).