4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C13H17N5O4 — CID 173483151

IUPAC4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCO[C@H](c1cc(C#N)c2c(N)ncnn12)[C@](C)(O)[C@H](O)CO
InChIInChI=1S/C13H17N5O4/c1-13(21,9(20)5-19)11(22-2)8-3-7(4-14)10-12(15)16-6-17-18(8)10/h3,6,9,11,19-21H,5H2,1-2H3,(H2,15,16,17)/t9-,11-,13-/m1/s1
InChIKeyRUQRQXJYEXSLCF-IRUJWGPZSA-N
MW307.31 g/mol
LogP-1.03
Rot. Bonds5

About 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 173483151) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID173483151
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCO[C@H](c1cc(C#N)c2c(N)ncnn12)[C@](C)(O)[C@H](O)CO
InChIInChI=1S/C13H17N5O4/c1-13(21,9(20)5-19)11(22-2)8-3-7(4-14)10-12(15)16-6-17-18(8)10/h3,6,9,11,19-21H,5H2,1-2H3,(H2,15,16,17)/t9-,11-,13-/m1/s1
InChIKeyRUQRQXJYEXSLCF-IRUJWGPZSA-N
XLogP-1.03
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 173483151) is 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is CO[C@H](c1cc(C#N)c2c(N)ncnn12)[C@](C)(O)[C@H](O)CO.
What is the InChIKey of 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is RUQRQXJYEXSLCF-IRUJWGPZSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-13(21,9(20)5-19)11(22-2)8-3-7(4-14)10-12(15)16-6-17-18(8)10/h3,6,9,11,19-21H,5H2,1-2H3,(H2,15,16,17)/t9-,11-,13-/m1/s1.
What are the key properties of 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 307.31 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(1R,2R,3R)-2,3,4-trihydroxy-1-methoxy-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 173483151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).