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

C12H14F2N4O4 — CID 166808270

IUPAC(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@@](CO)(CF)[C@@H](O)[C@H]3O)cc(F)c12
InChIInChI=1S/C12H14F2N4O4/c13-2-12(3-19)10(21)8(20)9(22-12)6-1-5(14)7-11(15)16-4-17-18(6)7/h1,4,8-10,19-21H,2-3H2,(H2,15,16,17)/t8-,9-,10-,12+/m0/s1
InChIKeyWCGMMAWPEPHVCW-QFOLPQNPSA-N
MW316.26 g/mol
LogP-1.06
Rot. Bonds3

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

(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 166808270) has the molecular formula C12H14F2N4O4 and a molecular weight of 316.26 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID166808270
Molecular FormulaC12H14F2N4O4
Molecular Weight316.26 g/mol
Exact Mass316.10
IUPAC Name(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@@](CO)(CF)[C@@H](O)[C@H]3O)cc(F)c12
InChIInChI=1S/C12H14F2N4O4/c13-2-12(3-19)10(21)8(20)9(22-12)6-1-5(14)7-11(15)16-4-17-18(6)7/h1,4,8-10,19-21H,2-3H2,(H2,15,16,17)/t8-,9-,10-,12+/m0/s1
InChIKeyWCGMMAWPEPHVCW-QFOLPQNPSA-N
XLogP-1.06
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol (CID 166808270) is (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnn2c([C@@H]3O[C@@](CO)(CF)[C@@H](O)[C@H]3O)cc(F)c12.
What is the InChIKey of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WCGMMAWPEPHVCW-QFOLPQNPSA-N. The full InChI is InChI=1S/C12H14F2N4O4/c13-2-12(3-19)10(21)8(20)9(22-12)6-1-5(14)7-11(15)16-4-17-18(6)7/h1,4,8-10,19-21H,2-3H2,(H2,15,16,17)/t8-,9-,10-,12+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 316.26 g/mol, XLogP of -1.06, 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-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 166808270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).