[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate

C19H26N4O6 — CID 170056350

IUPAC[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](CO)[C@@H](OC(=O)CC)[C@H]3O)ccc12
InChIInChI=1S/C19H26N4O6/c1-4-6-14(25)22-18-11-7-8-13(23(11)21-10-20-18)19(3)17(27)16(12(9-24)29-19)28-15(26)5-2/h7-8,10,12,16-17,24,27H,4-6,9H2,1-3H3,(H,20,21,22,25)/t12-,16-,17-,19+/m1/s1
InChIKeyZMVGEPHCVKRDJR-LOFBVBFDSA-N
MW406.44 g/mol
LogP0.76
Rot. Bonds7

About [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate

[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate (PubChem CID 170056350) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate
PubChem CID170056350
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](CO)[C@@H](OC(=O)CC)[C@H]3O)ccc12
InChIInChI=1S/C19H26N4O6/c1-4-6-14(25)22-18-11-7-8-13(23(11)21-10-20-18)19(3)17(27)16(12(9-24)29-19)28-15(26)5-2/h7-8,10,12,16-17,24,27H,4-6,9H2,1-3H3,(H,20,21,22,25)/t12-,16-,17-,19+/m1/s1
InChIKeyZMVGEPHCVKRDJR-LOFBVBFDSA-N
XLogP0.76
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate
CID 170056368
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
CID 170057281
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 170054877
[(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170057348
N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide
CID 167257733
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 167257744
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056044
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid
CID 166531404
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167334662
N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide
CID 170107007

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate?
The IUPAC name of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate (CID 170056350) is [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate?
The canonical SMILES for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate is CCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](CO)[C@@H](OC(=O)CC)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate?
The InChIKey is ZMVGEPHCVKRDJR-LOFBVBFDSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-4-6-14(25)22-18-11-7-8-13(23(11)21-10-20-18)19(3)17(27)16(12(9-24)29-19)28-15(26)5-2/h7-8,10,12,16-17,24,27H,4-6,9H2,1-3H3,(H,20,21,22,25)/t12-,16-,17-,19+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate?
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate has a molecular weight of 406.44 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate is sourced from PubChem (CID 170056350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).