4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

C15H20N4O4 — CID 59185478

IUPAC4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(=O)O)c3c(N)ncnn23)C1(C)C
InChIInChI=1S/C15H20N4O4/c1-7-10(5-20)23-12(15(7,2)3)9-4-8(14(21)22)11-13(16)17-6-18-19(9)11/h4,6-7,10,12,20H,5H2,1-3H3,(H,21,22)(H2,16,17,18)/t7-,10-,12+/m1/s1
InChIKeyOGJHWBSATOICSV-XXFPWJFMSA-N
MW320.35 g/mol
LogP1.10
Rot. Bonds3

About 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 59185478) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID59185478
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(=O)O)c3c(N)ncnn23)C1(C)C
InChIInChI=1S/C15H20N4O4/c1-7-10(5-20)23-12(15(7,2)3)9-4-8(14(21)22)11-13(16)17-6-18-19(9)11/h4,6-7,10,12,20H,5H2,1-3H3,(H,21,22)(H2,16,17,18)/t7-,10-,12+/m1/s1
InChIKeyOGJHWBSATOICSV-XXFPWJFMSA-N
XLogP1.10
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 59185478) is 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(=O)O)c3c(N)ncnn23)C1(C)C.
What is the InChIKey of 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is OGJHWBSATOICSV-XXFPWJFMSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-7-10(5-20)23-12(15(7,2)3)9-4-8(14(21)22)11-13(16)17-6-18-19(9)11/h4,6-7,10,12,20H,5H2,1-3H3,(H,21,22)(H2,16,17,18)/t7-,10-,12+/m1/s1.
What are the key properties of 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 59185478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).