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

C11H14N4O5 — CID 164612258

IUPAC(2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccc3c(NO)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c16-3-7-8(17)9(18)10(20-7)5-1-2-6-11(14-19)12-4-13-15(5)6/h1-2,4,7-10,16-19H,3H2,(H,12,13,14)/t7-,8-,9-,10+/m1/s1
InChIKeyACQMHHWSDVNGQP-KYXWUPHJSA-N
MW282.26 g/mol
LogP-1.32
Rot. Bonds3

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

(2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 164612258) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID164612258
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccc3c(NO)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H14N4O5/c16-3-7-8(17)9(18)10(20-7)5-1-2-6-11(14-19)12-4-13-15(5)6/h1-2,4,7-10,16-19H,3H2,(H,12,13,14)/t7-,8-,9-,10+/m1/s1
InChIKeyACQMHHWSDVNGQP-KYXWUPHJSA-N
XLogP-1.32
TPSA132.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyloxolane-3,4-diol
CID 118409921
N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 160515027
2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 123636704
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-4-methyloxolan-2-yl]methanol
CID 90742959
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 170057948
[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 171569347
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl oxan-4-yl carbonate
CID 170205738
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane
CID 160706844
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
formonitrile;N-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 166531570
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 164612258) is (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2ccc3c(NO)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ACQMHHWSDVNGQP-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-3-7-8(17)9(18)10(20-7)5-1-2-6-11(14-19)12-4-13-15(5)6/h1-2,4,7-10,16-19H,3H2,(H,12,13,14)/t7-,8-,9-,10+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 282.26 g/mol, XLogP of -1.32, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 164612258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).