[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate

C31H43FN5O10P — CID 174357684

IUPAC[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@](CF)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12)Oc1ccccc1
InChIInChI=1S/C31H43FN5O10P/c1-8-43-30(40)21(6)36-48(41,47-22-12-10-9-11-13-22)44-17-31(16-32,42-7)26(46-29(39)20(4)5)25(45-28(38)19(2)3)23-14-15-24-27(33)34-18-35-37(23)24/h9-15,18-21,25-26H,8,16-17H2,1-7H3,(H,36,41)(H2,33,34,35)/t21-,25-,26-,31+,48?/m0/s1
InChIKeyVMSFLEOLQKWAAG-BEXHTJTMSA-N
MW695.68 g/mol
LogP4.22
Rot. Bonds18

About [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate

[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate (PubChem CID 174357684) has the molecular formula C31H43FN5O10P and a molecular weight of 695.68 g/mol. Its IUPAC name is [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
PubChem CID174357684
Molecular FormulaC31H43FN5O10P
Molecular Weight695.68 g/mol
Exact Mass695.27
IUPAC Name[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@](CF)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12)Oc1ccccc1
InChIInChI=1S/C31H43FN5O10P/c1-8-43-30(40)21(6)36-48(41,47-22-12-10-9-11-13-22)44-17-31(16-32,42-7)26(46-29(39)20(4)5)25(45-28(38)19(2)3)23-14-15-24-27(33)34-18-35-37(23)24/h9-15,18-21,25-26H,8,16-17H2,1-7H3,(H,36,41)(H2,33,34,35)/t21-,25-,26-,31+,48?/m0/s1
InChIKeyVMSFLEOLQKWAAG-BEXHTJTMSA-N
XLogP4.22
TPSA191.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate with MolForge

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Related Compounds

[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
CID 166740734
2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 174357457
cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
CID 166740391
[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
CID 166740695
cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
CID 170233596
oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 170232182
ethyl (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 66828196
cyclohexyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 166740711
cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 170219936
ethyl (2S)-2-[[[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835775
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 166740547
ethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835933

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate?
The IUPAC name of [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate (CID 174357684) is [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate?
The canonical SMILES for [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@](CF)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12)Oc1ccccc1.
What is the InChIKey of [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate?
The InChIKey is VMSFLEOLQKWAAG-BEXHTJTMSA-N. The full InChI is InChI=1S/C31H43FN5O10P/c1-8-43-30(40)21(6)36-48(41,47-22-12-10-9-11-13-22)44-17-31(16-32,42-7)26(46-29(39)20(4)5)25(45-28(38)19(2)3)23-14-15-24-27(33)34-18-35-37(23)24/h9-15,18-21,25-26H,8,16-17H2,1-7H3,(H,36,41)(H2,33,34,35)/t21-,25-,26-,31+,48?/m0/s1.
What are the key properties of [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate?
[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate has a molecular weight of 695.68 g/mol, XLogP of 4.22, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-fluoro-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate is sourced from PubChem (CID 174357684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).