(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol

C13H19N5O4 — CID 131635738

IUPAC(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
SMILESCO[C@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)N
InChIInChI=1S/C13H19N5O4/c1-12(15)10(20)8(5-19)22-13(12,21-2)9-4-3-7-11(14)16-6-17-18(7)9/h3-4,6,8,10,19-20H,5,15H2,1-2H3,(H2,14,16,17)/t8-,10-,12-,13-/m1/s1
InChIKeyNUBDWQSOQDTYBD-PIEOMLNGSA-N
MW309.33 g/mol
LogP-1.42
Rot. Bonds3

About (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol

(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol (PubChem CID 131635738) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
PubChem CID131635738
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
SMILESCO[C@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)N
InChIInChI=1S/C13H19N5O4/c1-12(15)10(20)8(5-19)22-13(12,21-2)9-4-3-7-11(14)16-6-17-18(7)9/h3-4,6,8,10,19-20H,5,15H2,1-2H3,(H2,14,16,17)/t8-,10-,12-,13-/m1/s1
InChIKeyNUBDWQSOQDTYBD-PIEOMLNGSA-N
XLogP-1.42
TPSA141.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol?
The IUPAC name of (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol (CID 131635738) is (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol is CO[C@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)N.
What is the InChIKey of (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol?
The InChIKey is NUBDWQSOQDTYBD-PIEOMLNGSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-12(15)10(20)8(5-19)22-13(12,21-2)9-4-3-7-11(14)16-6-17-18(7)9/h3-4,6,8,10,19-20H,5,15H2,1-2H3,(H2,14,16,17)/t8-,10-,12-,13-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol?
(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol has a molecular weight of 309.33 g/mol, XLogP of -1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol is sourced from PubChem (CID 131635738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).