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

C11H13ClN4O4 — CID 162648429

IUPAC(2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)cc(Cl)c12
InChIInChI=1S/C11H13ClN4O4/c12-4-1-5(16-7(4)11(13)14-3-15-16)10-9(19)8(18)6(2-17)20-10/h1,3,6,8-10,17-19H,2H2,(H2,13,14,15)/t6-,8-,9-,10+/m0/s1
InChIKeySCNMZKANWHQNEA-MIBSWOBISA-N
MW300.70 g/mol
LogP-0.88
Rot. Bonds2

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

(2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 162648429) has the molecular formula C11H13ClN4O4 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID162648429
Molecular FormulaC11H13ClN4O4
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Name(2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnn2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)cc(Cl)c12
InChIInChI=1S/C11H13ClN4O4/c12-4-1-5(16-7(4)11(13)14-3-15-16)10-9(19)8(18)6(2-17)20-10/h1,3,6,8-10,17-19H,2H2,(H2,13,14,15)/t6-,8-,9-,10+/m0/s1
InChIKeySCNMZKANWHQNEA-MIBSWOBISA-N
XLogP-0.88
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 162648429) is (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnn2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)cc(Cl)c12.
What is the InChIKey of (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SCNMZKANWHQNEA-MIBSWOBISA-N. The full InChI is InChI=1S/C11H13ClN4O4/c12-4-1-5(16-7(4)11(13)14-3-15-16)10-9(19)8(18)6(2-17)20-10/h1,3,6,8-10,17-19H,2H2,(H2,13,14,15)/t6-,8-,9-,10+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 300.70 g/mol, XLogP of -0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 162648429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).