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

C14H18N4O4 — CID 164609755

IUPAC(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol
SMILESC=C(C)[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18N4O4/c1-7(2)14(12(21)11(20)9(5-19)22-14)10-4-3-8-13(15)16-6-17-18(8)10/h3-4,6,9,11-12,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,11-,12-,14+/m1/s1
InChIKeyFLIRDTIHJCNKFA-LHMODEAPSA-N
MW306.32 g/mol
LogP-0.80
Rot. Bonds3

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

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol (PubChem CID 164609755) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol
PubChem CID164609755
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol
SMILESC=C(C)[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18N4O4/c1-7(2)14(12(21)11(20)9(5-19)22-14)10-4-3-8-13(15)16-6-17-18(8)10/h3-4,6,9,11-12,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,11-,12-,14+/m1/s1
InChIKeyFLIRDTIHJCNKFA-LHMODEAPSA-N
XLogP-0.80
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol 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 (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol (CID 164609755) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol is C=C(C)[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol?
The InChIKey is FLIRDTIHJCNKFA-LHMODEAPSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-7(2)14(12(21)11(20)9(5-19)22-14)10-4-3-8-13(15)16-6-17-18(8)10/h3-4,6,9,11-12,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,11-,12-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol?
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol has a molecular weight of 306.32 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-prop-1-en-2-yloxolane-3,4-diol is sourced from PubChem (CID 164609755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).