2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate

C19H30N5O4P — CID 166862258

IUPAC2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate
SMILESCCC(CC)COC(=O)CNPOCC1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C19H30N5O4P/c1-3-13(4-2)10-26-18(25)9-23-29-27-11-14-5-8-17(28-14)15-6-7-16-19(20)21-12-22-24(15)16/h6-7,12-14,17,23,29H,3-5,8-11H2,1-2H3,(H2,20,21,22)/t14?,17-/m1/s1
InChIKeyTUHYMSGGTWFION-FBMWCMRBSA-N
MW423.45 g/mol
LogP2.63
Rot. Bonds11

About 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate

2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate (PubChem CID 166862258) has the molecular formula C19H30N5O4P and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate.

Molecular Properties

Compound Name2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate
PubChem CID166862258
Molecular FormulaC19H30N5O4P
Molecular Weight423.45 g/mol
Exact Mass423.20
IUPAC Name2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate
SMILESCCC(CC)COC(=O)CNPOCC1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C19H30N5O4P/c1-3-13(4-2)10-26-18(25)9-23-29-27-11-14-5-8-17(28-14)15-6-7-16-19(20)21-12-22-24(15)16/h6-7,12-14,17,23,29H,3-5,8-11H2,1-2H3,(H2,20,21,22)/t14?,17-/m1/s1
InChIKeyTUHYMSGGTWFION-FBMWCMRBSA-N
XLogP2.63
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium
CID 145277840
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile
CID 172567826
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl cyclopentyl carbonate
CID 172567768
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 168915061
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;formonitrile;2-methylbutan-2-ol;bis(2-methylbutan-2-yl hydrogen carbonate);yttrium
CID 169174180
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid
CID 169174211
ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
CID 169175053

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate?
The IUPAC name of 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate (CID 166862258) is 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate.
What is the SMILES notation for 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate?
The canonical SMILES for 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate is CCC(CC)COC(=O)CNPOCC1CC[C@H](c2ccc3c(N)ncnn23)O1.
What is the InChIKey of 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate?
The InChIKey is TUHYMSGGTWFION-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H30N5O4P/c1-3-13(4-2)10-26-18(25)9-23-29-27-11-14-5-8-17(28-14)15-6-7-16-19(20)21-12-22-24(15)16/h6-7,12-14,17,23,29H,3-5,8-11H2,1-2H3,(H2,20,21,22)/t14?,17-/m1/s1.
What are the key properties of 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate?
2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate has a molecular weight of 423.45 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate is sourced from PubChem (CID 166862258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).