ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C24H31ClN5O8P — CID 163574464

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

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 163574464) has the molecular formula C24H31ClN5O8P and a molecular weight of 583.97 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 163574464
• Molecular Formula: C24H31ClN5O8P
• Molecular Weight: 583.97 g/mol
• Exact Mass: 583.16
• IUPAC Name: ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C24H31ClN5O8P/c1-5-35-22(32)14(2)29-39(34,38-16-8-6-15(25)7-9-16)36-12-18-20(31)23(3,33)24(4,37-18)19-11-10-17-21(26)27-13-28-30(17)19/h6-11,13-14,18,20,31,33H,5,12H2,1-4H3,(H,29,34)(H2,26,27,28)/t14-,18+,20+,23+,24-,39+/m0/s1
• InChIKey: GCFXLVQDGUPLRT-YHPBQWQASA-N
• XLogP: 2.44
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.97
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 163574464) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1.

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

The InChIKey is GCFXLVQDGUPLRT-YHPBQWQASA-N. The full InChI is InChI=1S/C24H31ClN5O8P/c1-5-35-22(32)14(2)29-39(34,38-16-8-6-15(25)7-9-16)36-12-18-20(31)23(3,33)24(4,37-18)19-11-10-17-21(26)27-13-28-30(17)19/h6-11,13-14,18,20,31,33H,5,12H2,1-4H3,(H,29,34)(H2,26,27,28)/t14-,18+,20+,23+,24-,39+/m0/s1.

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

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 583.97 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 163574464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).