(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol

C15H17N5O4 — CID 59185540

IUPAC(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](O)[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C15H17N5O4/c1-7-10(5-21)24-13(12(7)22)9-4-8(15-17-2-3-23-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,12+,13+/m1/s1
InChIKeyHUJOJGPXGKOOJQ-SJFDICSNSA-N
MW331.33 g/mol
LogP0.40
Rot. Bonds3

About (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol

(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 59185540) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID59185540
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](O)[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C15H17N5O4/c1-7-10(5-21)24-13(12(7)22)9-4-8(15-17-2-3-23-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,12+,13+/m1/s1
InChIKeyHUJOJGPXGKOOJQ-SJFDICSNSA-N
XLogP0.40
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Related Compounds

[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185463
[(2S,3R,4S,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185543
[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185538
[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-methyloxolan-2-yl]methanol
CID 91126974
[(2S,3R,4S,5S)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185483
7-[(2R,3R,4S,5R)-4-fluoro-3-methyl-5-(nitrosomethyl)oxolan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143921808
2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 123636704
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 135895395
(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70927184
1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one
CID 91012885
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-4-methyloxolan-2-yl]methanol
CID 90742959

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 59185540) is (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@H]1[C@H](O)[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is HUJOJGPXGKOOJQ-SJFDICSNSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-7-10(5-21)24-13(12(7)22)9-4-8(15-17-2-3-23-15)11-14(16)18-6-19-20(9)11/h2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19)/t7-,10-,12+,13+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?
(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 331.33 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 59185540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).