(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile

C13H14N8O3 — CID 74222476

About (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile (PubChem CID 74222476) has the molecular formula C13H14N8O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
• PubChem CID: 74222476
• Molecular Formula: C13H14N8O3
• Molecular Weight: 330.31 g/mol
• Exact Mass: 330.12
• IUPAC Name: (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
• SMILES: C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C13H14N8O3/c1-12(19-20-16)10(23)8(4-22)24-13(12,5-14)9-3-2-7-11(15)17-6-18-21(7)9/h2-3,6,8,10,22-23H,4H2,1H3,(H2,15,17,18)/t8-,10-,12-,13+/m1/s1
• InChIKey: UNPNWNKDIYIQOC-DXLKZPDWSA-N
• XLogP: -0.15
• TPSA: 178.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.31
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?

The IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile (CID 74222476) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile.

What is the SMILES notation for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?

The canonical SMILES for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile is C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1ccc2c(N)ncnn12.

What is the InChIKey of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?

The InChIKey is UNPNWNKDIYIQOC-DXLKZPDWSA-N. The full InChI is InChI=1S/C13H14N8O3/c1-12(19-20-16)10(23)8(4-22)24-13(12,5-14)9-3-2-7-11(15)17-6-18-21(7)9/h2-3,6,8,10,22-23H,4H2,1H3,(H2,15,17,18)/t8-,10-,12-,13+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile has a molecular weight of 330.31 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile is sourced from PubChem (CID 74222476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).