ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C22H33N6O7P — CID 145277843

IUPACethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)O[C@@H]1C[C@]12CC[C@H](c1ccc3c(N)ncnn13)O2
InChIInChI=1S/C22H33N6O7P/c1-5-32-20(29)13(3)26-36(31,27-14(4)21(30)33-6-2)35-18-11-22(18)10-9-17(34-22)15-7-8-16-19(23)24-12-25-28(15)16/h7-8,12-14,17-18H,5-6,9-11H2,1-4H3,(H2,23,24,25)(H2,26,27,31)/t13-,14-,17+,18+,22+/m0/s1
InChIKeyYUQXDFUWHGPEFG-PLODJGGBSA-N
MW524.52 g/mol
LogP1.88
Rot. Bonds11

About ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 145277843) has the molecular formula C22H33N6O7P and a molecular weight of 524.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID145277843
Molecular FormulaC22H33N6O7P
Molecular Weight524.52 g/mol
Exact Mass524.21
IUPAC Nameethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)O[C@@H]1C[C@]12CC[C@H](c1ccc3c(N)ncnn13)O2
InChIInChI=1S/C22H33N6O7P/c1-5-32-20(29)13(3)26-36(31,27-14(4)21(30)33-6-2)35-18-11-22(18)10-9-17(34-22)15-7-8-16-19(23)24-12-25-28(15)16/h7-8,12-14,17-18H,5-6,9-11H2,1-4H3,(H2,23,24,25)(H2,26,27,31)/t13-,14-,17+,18+,22+/m0/s1
InChIKeyYUQXDFUWHGPEFG-PLODJGGBSA-N
XLogP1.88
TPSA168.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 51.88
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,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Related Compounds

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
methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
CID 166740422
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 169174473
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
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
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
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58059509
ethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166746581
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 145277843) is ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)O[C@@H]1C[C@]12CC[C@H](c1ccc3c(N)ncnn13)O2.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is YUQXDFUWHGPEFG-PLODJGGBSA-N. The full InChI is InChI=1S/C22H33N6O7P/c1-5-32-20(29)13(3)26-36(31,27-14(4)21(30)33-6-2)35-18-11-22(18)10-9-17(34-22)15-7-8-16-19(23)24-12-25-28(15)16/h7-8,12-14,17-18H,5-6,9-11H2,1-4H3,(H2,23,24,25)(H2,26,27,31)/t13-,14-,17+,18+,22+/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 524.52 g/mol, XLogP of 1.88, 11 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,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 145277843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).