[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate

C16H22N4O5 — CID 170202762

IUPAC[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@]1(C)OCC(O)(c2ccc3c(N)ncnn23)[C@@H]1O
InChIInChI=1S/C16H22N4O5/c1-3-4-12(21)24-7-15(2)14(22)16(23,8-25-15)11-6-5-10-13(17)18-9-19-20(10)11/h5-6,9,14,22-23H,3-4,7-8H2,1-2H3,(H2,17,18,19)/t14-,15-,16?/m1/s1
InChIKeyXECFMOGHDVEXID-YGFGXBMJSA-N
MW350.38 g/mol
LogP-0.01
Rot. Bonds5

About [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate

[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate (PubChem CID 170202762) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate
PubChem CID170202762
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@]1(C)OCC(O)(c2ccc3c(N)ncnn23)[C@@H]1O
InChIInChI=1S/C16H22N4O5/c1-3-4-12(21)24-7-15(2)14(22)16(23,8-25-15)11-6-5-10-13(17)18-9-19-20(10)11/h5-6,9,14,22-23H,3-4,7-8H2,1-2H3,(H2,17,18,19)/t14-,15-,16?/m1/s1
InChIKeyXECFMOGHDVEXID-YGFGXBMJSA-N
XLogP-0.01
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 123779590
3-methoxypropyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835724
[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]docosyl] hydrogen phosphate
CID 174084015
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2-propylpentanoate
CID 167006671
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 174043563
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 167478263
2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174357468
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2-ethylbutanoate
CID 174263502
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate
CID 169174457
(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one
CID 174112545
2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170218943

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate (CID 170202762) is [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@@]1(C)OCC(O)(c2ccc3c(N)ncnn23)[C@@H]1O.
What is the InChIKey of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate?
The InChIKey is XECFMOGHDVEXID-YGFGXBMJSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-3-4-12(21)24-7-15(2)14(22)16(23,8-25-15)11-6-5-10-13(17)18-9-19-20(10)11/h5-6,9,14,22-23H,3-4,7-8H2,1-2H3,(H2,17,18,19)/t14-,15-,16?/m1/s1.
What are the key properties of [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate?
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate has a molecular weight of 350.38 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate is sourced from PubChem (CID 170202762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).