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

C23H29FN5O7P — CID 58039167

IUPACethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H29FN5O7P/c1-4-33-22(31)14(2)28-37(32,36-15-8-6-5-7-9-15)34-12-18-19(30)23(3,24)20(35-18)16-10-11-17-21(25)26-13-27-29(16)17/h5-11,13-14,18-20,30H,4,12H2,1-3H3,(H,28,32)(H2,25,26,27)/t14-,18+,19+,20-,23+,37?/m0/s1
InChIKeyZTYACXFPSCUUJG-YAVPSESQSA-N
MW537.49 g/mol
LogP2.59
Rot. Bonds10

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

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 58039167) has the molecular formula C23H29FN5O7P and a molecular weight of 537.49 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)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID58039167
Molecular FormulaC23H29FN5O7P
Molecular Weight537.49 g/mol
Exact Mass537.18
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H29FN5O7P/c1-4-33-22(31)14(2)28-37(32,36-15-8-6-5-7-9-15)34-12-18-19(30)23(3,24)20(35-18)16-10-11-17-21(25)26-13-27-29(16)17/h5-11,13-14,18-20,30H,4,12H2,1-3H3,(H,28,32)(H2,25,26,27)/t14-,18+,19+,20-,23+,37?/m0/s1
InChIKeyZTYACXFPSCUUJG-YAVPSESQSA-N
XLogP2.59
TPSA159.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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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)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]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)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 58039167) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[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 ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[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 ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[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](c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZTYACXFPSCUUJG-YAVPSESQSA-N. The full InChI is InChI=1S/C23H29FN5O7P/c1-4-33-22(31)14(2)28-37(32,36-15-8-6-5-7-9-15)34-12-18-19(30)23(3,24)20(35-18)16-10-11-17-21(25)26-13-27-29(16)17/h5-11,13-14,18-20,30H,4,12H2,1-3H3,(H,28,32)(H2,25,26,27)/t14-,18+,19+,20-,23+,37?/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)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[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 537.49 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 58039167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).