[(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

C31H41N6O10P — CID 166740734

IUPAC[(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
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@](C#N)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12)Oc1ccccc1
InChIInChI=1S/C31H41N6O10P/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,8,17H2,1-7H3,(H,36,41)(H2,33,34,35)/t21-,25-,26-,31+,48?/m0/s1
InChIKeyLWVCNMZTMRNKFE-BEXHTJTMSA-N
MW688.68 g/mol
LogP3.77
Rot. Bonds17

About [(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

[(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 (PubChem CID 166740734) has the molecular formula C31H41N6O10P and a molecular weight of 688.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166740734
Molecular FormulaC31H41N6O10P
Molecular Weight688.68 g/mol
Exact Mass688.26
IUPAC Name[(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
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@](C#N)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12)Oc1ccccc1
InChIInChI=1S/C31H41N6O10P/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,8,17H2,1-7H3,(H,36,41)(H2,33,34,35)/t21-,25-,26-,31+,48?/m0/s1
InChIKeyLWVCNMZTMRNKFE-BEXHTJTMSA-N
XLogP3.77
TPSA215.69 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.68
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
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
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
2-ethylbutyl (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]butanoate
CID 170219656
[(2S,3R)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxybutan-2-yl] 2-methylpropanoate
CID 170234313
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-bis(2-methylpropanoyloxy)butoxy]-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
CID 170232406
2-ethylbutyl (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]-3-cyclopropylpropanoate
CID 170219921
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

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-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-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-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate (CID 166740734) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)[C@H](C)NP(=O)(OC[C@@](C#N)(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-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate?
The InChIKey is LWVCNMZTMRNKFE-BEXHTJTMSA-N. The full InChI is InChI=1S/C31H41N6O10P/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,8,17H2,1-7H3,(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-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate?
[(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 has a molecular weight of 688.68 g/mol, XLogP of 3.77, 17 rotatable bonds, 2 hydrogen bond donors, and 15 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-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate is sourced from PubChem (CID 166740734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).