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

C17H21N5O6 — CID 170399506

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 [(2S)-butan-2-yl] 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 [(2S)-butan-2-yl] carbonate (PubChem CID 170399506) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 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 [(2S)-butan-2-yl] 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 [(2S)-butan-2-yl] carbonate
• PubChem CID: 170399506
• Molecular Formula: C17H21N5O6
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.15
• 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 [(2S)-butan-2-yl] carbonate
• SMILES: CC[C@H](C)OC(=O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H21N5O6/c1-3-9(2)27-16(25)26-7-17(6-18)14(24)12(23)13(28-17)10-4-5-11-15(19)20-8-21-22(10)11/h4-5,8-9,12-14,23-24H,3,7H2,1-2H3,(H2,19,20,21)/t9-,12-,13-,14-,17+/m0/s1
• InChIKey: ZUQHSIWYAISJHQ-DTDLKUBXSA-N
• XLogP: 0.32
• TPSA: 165.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	0.32
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 [(2S)-butan-2-yl] 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 [(2S)-butan-2-yl] carbonate (CID 170399506) 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 [(2S)-butan-2-yl] 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 [(2S)-butan-2-yl] 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 [(2S)-butan-2-yl] carbonate is CC[C@H](C)OC(=O)OC[C@@]1(C#N)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 [(2S)-butan-2-yl] carbonate?

The InChIKey is ZUQHSIWYAISJHQ-DTDLKUBXSA-N. The full InChI is InChI=1S/C17H21N5O6/c1-3-9(2)27-16(25)26-7-17(6-18)14(24)12(23)13(28-17)10-4-5-11-15(19)20-8-21-22(10)11/h4-5,8-9,12-14,23-24H,3,7H2,1-2H3,(H2,19,20,21)/t9-,12-,13-,14-,17+/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 [(2S)-butan-2-yl] 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 [(2S)-butan-2-yl] carbonate has a molecular weight of 391.38 g/mol, XLogP of 0.32, 5 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 [(2S)-butan-2-yl] carbonate is sourced from PubChem (CID 170399506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).