4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C13H15N5O4 — CID 25001248

IUPAC4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(C#N)c2c(N)ncnn12
InChIInChI=1S/C13H15N5O4/c1-13(21)10(20)8(4-19)22-11(13)7-2-6(3-14)9-12(15)16-5-17-18(7)9/h2,5,8,10-11,19-21H,4H2,1H3,(H2,15,16,17)/t8-,10-,11+,13-/m1/s1
InChIKeyQXFGOCXBUMWQRL-GMTLJSCSSA-N
MW305.29 g/mol
LogP-1.27
Rot. Bonds2

About 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 25001248) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID25001248
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(C#N)c2c(N)ncnn12
InChIInChI=1S/C13H15N5O4/c1-13(21)10(20)8(4-19)22-11(13)7-2-6(3-14)9-12(15)16-5-17-18(7)9/h2,5,8,10-11,19-21H,4H2,1H3,(H2,15,16,17)/t8-,10-,11+,13-/m1/s1
InChIKeyQXFGOCXBUMWQRL-GMTLJSCSSA-N
XLogP-1.27
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 25001248) is 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(C#N)c2c(N)ncnn12.
What is the InChIKey of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is QXFGOCXBUMWQRL-GMTLJSCSSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-13(21)10(20)8(4-19)22-11(13)7-2-6(3-14)9-12(15)16-5-17-18(7)9/h2,5,8,10-11,19-21H,4H2,1H3,(H2,15,16,17)/t8-,10-,11+,13-/m1/s1.
What are the key properties of 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 305.29 g/mol, XLogP of -1.27, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 25001248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).