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

C13H16N4O4 — CID 118060897

IUPAC(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16N4O4/c1-2-13(5-18)11(20)9(19)10(21-13)7-3-4-8-12(14)15-6-16-17(7)8/h2-4,6,9-11,18-20H,1,5H2,(H2,14,15,16)/t9-,10-,11-,13+/m0/s1
InChIKeyHIMWYMRKCLAHDL-MRBYEJRBSA-N
MW292.30 g/mol
LogP-0.98
Rot. Bonds3

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

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 118060897) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID118060897
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16N4O4/c1-2-13(5-18)11(20)9(19)10(21-13)7-3-4-8-12(14)15-6-16-17(7)8/h2-4,6,9-11,18-20H,1,5H2,(H2,14,15,16)/t9-,10-,11-,13+/m0/s1
InChIKeyHIMWYMRKCLAHDL-MRBYEJRBSA-N
XLogP-0.98
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 118060897) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol is C=C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HIMWYMRKCLAHDL-MRBYEJRBSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-13(5-18)11(20)9(19)10(21-13)7-3-4-8-12(14)15-6-16-17(7)8/h2-4,6,9-11,18-20H,1,5H2,(H2,14,15,16)/t9-,10-,11-,13+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 292.30 g/mol, XLogP of -0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 118060897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).