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

C13H15FN4O3 — CID 118068894

IUPAC(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H15FN4O3/c1-2-13(5-19)11(20)9(14)10(21-13)7-3-4-8-12(15)16-6-17-18(7)8/h2-4,6,9-11,19-20H,1,5H2,(H2,15,16,17)/t9-,10-,11-,13+/m0/s1
InChIKeyXBEJZEKTUFATBB-MRBYEJRBSA-N
MW294.29 g/mol
LogP-0.00
Rot. Bonds3

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

(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118068894) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID118068894
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H15FN4O3/c1-2-13(5-19)11(20)9(14)10(21-13)7-3-4-8-12(15)16-6-17-18(7)8/h2-4,6,9-11,19-20H,1,5H2,(H2,15,16,17)/t9-,10-,11-,13+/m0/s1
InChIKeyXBEJZEKTUFATBB-MRBYEJRBSA-N
XLogP-0.00
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 118068894) is (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is C=C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is XBEJZEKTUFATBB-MRBYEJRBSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-2-13(5-19)11(20)9(14)10(21-13)7-3-4-8-12(15)16-6-17-18(7)8/h2-4,6,9-11,19-20H,1,5H2,(H2,15,16,17)/t9-,10-,11-,13+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 294.29 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118068894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).