5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid

C18H21N5O7 — CID 174111499

About 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid

5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid (PubChem CID 174111499) has the molecular formula C18H21N5O7 and a molecular weight of 419.39 g/mol. Its IUPAC name is 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid
• PubChem CID: 174111499
• Molecular Formula: C18H21N5O7
• Molecular Weight: 419.39 g/mol
• Exact Mass: 419.14
• IUPAC Name: 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid
• SMILES: N#C[C@]1(c2ccc3c(N)ncnn23)C[C@H](O)[C@@H](COC(=O)OCCCCC(=O)O)O1
• InChI: InChI=1S/C18H21N5O7/c19-9-18(14-5-4-11-16(20)21-10-22-23(11)14)7-12(24)13(30-18)8-29-17(27)28-6-2-1-3-15(25)26/h4-5,10,12-13,24H,1-3,6-8H2,(H,25,26)(H2,20,21,22)/t12-,13+,18-/m0/s1
• InChIKey: COWSXZMUGKRSMK-JCGVRSQUSA-N
• XLogP: 0.59
• TPSA: 182.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.39
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid?

The IUPAC name of 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid (CID 174111499) is 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid.

What is the SMILES notation for 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid?

The canonical SMILES for 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid is N#C[C@]1(c2ccc3c(N)ncnn23)C[C@H](O)[C@@H](COC(=O)OCCCCC(=O)O)O1.

What is the InChIKey of 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid?

The InChIKey is COWSXZMUGKRSMK-JCGVRSQUSA-N. The full InChI is InChI=1S/C18H21N5O7/c19-9-18(14-5-4-11-16(20)21-10-22-23(11)14)7-12(24)13(30-18)8-29-17(27)28-6-2-1-3-15(25)26/h4-5,10,12-13,24H,1-3,6-8H2,(H,25,26)(H2,20,21,22)/t12-,13+,18-/m0/s1.

What are the key properties of 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid?

5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid has a molecular weight of 419.39 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid is sourced from PubChem (CID 174111499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).