(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

C13H14N4O4 — CID 142617638

IUPAC(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)C(O)C1O
InChIInChI=1S/C13H14N4O4/c1-2-13(5-18)11(20)9(19)10(21-13)7-3-4-8-12(14)15-6-16-17(7)8/h1,3-4,6,9-11,18-20H,5H2,(H2,14,15,16)/t9?,10-,11?,13+/m0/s1
InChIKeyPOQGFGJRLOHIJC-MEVFXHMWSA-N
MW290.28 g/mol
LogP-1.53
Rot. Bonds2

About (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 142617638) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID142617638
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)C(O)C1O
InChIInChI=1S/C13H14N4O4/c1-2-13(5-18)11(20)9(19)10(21-13)7-3-4-8-12(14)15-6-16-17(7)8/h1,3-4,6,9-11,18-20H,5H2,(H2,14,15,16)/t9?,10-,11?,13+/m0/s1
InChIKeyPOQGFGJRLOHIJC-MEVFXHMWSA-N
XLogP-1.53
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627057
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-methylcyclobutane-1-carboxylate
CID 169174651
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3,3-dimethylbutyl carbonate
CID 169175020
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate
CID 169174993
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl pentan-3-yl carbonate
CID 169175035
(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)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166731669
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-butan-2-yl] carbonate
CID 170399506
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate
CID 169174973
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl hexyl carbonate
CID 169174995
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 142617638) is (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is C#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)C(O)C1O.
What is the InChIKey of (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is POQGFGJRLOHIJC-MEVFXHMWSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-13(5-18)11(20)9(19)10(21-13)7-3-4-8-12(14)15-6-16-17(7)8/h1,3-4,6,9-11,18-20H,5H2,(H2,14,15,16)/t9?,10-,11?,13+/m0/s1.
What are the key properties of (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 290.28 g/mol, XLogP of -1.53, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 142617638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).