[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate

C17H21N5O6 — CID 170197103

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate (PubChem CID 170197103) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate
• PubChem CID: 170197103
• Molecular Formula: C17H21N5O6
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.15
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate
• SMILES: C=CCOC(=O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H21N5O6/c1-3-6-26-16(25)27-7-11-13(23)14(24)17(28-11,8-19-2)12-5-4-10-15(18)20-9-21-22(10)12/h3-5,8-9,11,13-14,23-24H,1,6-7H2,2H3,(H2,18,20,21)/b19-8+/t11-,13-,14-,17+/m1/s1
• InChIKey: GJGYCGMNXOFZCW-YBVYHDMESA-N
• XLogP: -0.33
• TPSA: 153.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate (CID 170197103) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate is C=CCOC(=O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate?

The InChIKey is GJGYCGMNXOFZCW-YBVYHDMESA-N. The full InChI is InChI=1S/C17H21N5O6/c1-3-6-26-16(25)27-7-11-13(23)14(24)17(28-11,8-19-2)12-5-4-10-15(18)20-9-21-22(10)12/h3-5,8-9,11,13-14,23-24H,1,6-7H2,2H3,(H2,18,20,21)/b19-8+/t11-,13-,14-,17+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate has a molecular weight of 391.38 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl prop-2-enyl carbonate is sourced from PubChem (CID 170197103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).