[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate

C18H21N5O6 — CID 169174993

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate (PubChem CID 169174993) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate
• PubChem CID: 169174993
• Molecular Formula: C18H21N5O6
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.15
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate
• SMILES: N#C[C@]1(COC(=O)OC2CCCC2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H21N5O6/c19-7-18(8-27-17(26)28-10-3-1-2-4-10)15(25)13(24)14(29-18)11-5-6-12-16(20)21-9-22-23(11)12/h5-6,9-10,13-15,24-25H,1-4,8H2,(H2,20,21,22)/t13-,14-,15-,18+/m0/s1
• InChIKey: FAFYYEYISODGLD-YRBFXIGRSA-N
• XLogP: 0.46
• TPSA: 165.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate (CID 169174993) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate?

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate is N#C[C@]1(COC(=O)OC2CCCC2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate?

The InChIKey is FAFYYEYISODGLD-YRBFXIGRSA-N. The full InChI is InChI=1S/C18H21N5O6/c19-7-18(8-27-17(26)28-10-3-1-2-4-10)15(25)13(24)14(29-18)11-5-6-12-16(20)21-9-22-23(11)12/h5-6,9-10,13-15,24-25H,1-4,8H2,(H2,20,21,22)/t13-,14-,15-,18+/m0/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate has a molecular weight of 403.40 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate is sourced from PubChem (CID 169174993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).