[(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

C31H41N6O10P — CID 166740695

IUPAC[(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
SMILESCOC(=O)[C@H](C)NP(=O)(OCc1ccccc1)OC[C@@](C#N)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12
InChIInChI=1S/C31H41N6O10P/c1-19(2)28(38)46-25(23-13-14-24-27(33)34-18-35-37(23)24)26(47-29(39)20(3)4)31(16-32,43-7)17-45-48(41,36-21(5)30(40)42-6)44-15-22-11-9-8-10-12-22/h8-14,18-21,25-26H,15,17H2,1-7H3,(H,36,41)(H2,33,34,35)/t21-,25-,26-,31+,48?/m0/s1
InChIKeyBZQLLGNFTLAQSN-BEXHTJTMSA-N
MW688.68 g/mol
LogP3.52
Rot. Bonds17

About [(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

[(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 (PubChem CID 166740695) 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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
PubChem CID166740695
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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OCc1ccccc1)OC[C@@](C#N)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12
InChIInChI=1S/C31H41N6O10P/c1-19(2)28(38)46-25(23-13-14-24-27(33)34-18-35-37(23)24)26(47-29(39)20(3)4)31(16-32,43-7)17-45-48(41,36-21(5)30(40)42-6)44-15-22-11-9-8-10-12-22/h8-14,18-21,25-26H,15,17H2,1-7H3,(H,36,41)(H2,33,34,35)/t21-,25-,26-,31+,48?/m0/s1
InChIKeyBZQLLGNFTLAQSN-BEXHTJTMSA-N
XLogP3.52
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 ≤ 53.52
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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-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
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
[(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
[(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
[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate
CID 170232247
[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate
CID 170234270
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
[(2R,3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-oxo-phenoxyphosphanium
CID 170232185
[(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate
CID 166740805

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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate (CID 166740695) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)[C@H](C)NP(=O)(OCc1ccccc1)OC[C@@](C#N)(OC)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12.
What is the InChIKey of [(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?
The InChIKey is BZQLLGNFTLAQSN-BEXHTJTMSA-N. The full InChI is InChI=1S/C31H41N6O10P/c1-19(2)28(38)46-25(23-13-14-24-27(33)34-18-35-37(23)24)26(47-29(39)20(3)4)31(16-32,43-7)17-45-48(41,36-21(5)30(40)42-6)44-15-22-11-9-8-10-12-22/h8-14,18-21,25-26H,15,17H2,1-7H3,(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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate?
[(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 has a molecular weight of 688.68 g/mol, XLogP of 3.52, 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-3-methoxy-4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate is sourced from PubChem (CID 166740695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).