[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate

C13H16N5O8P — CID 171726631

About [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate

[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate (PubChem CID 171726631) has the molecular formula C13H16N5O8P and a molecular weight of 401.27 g/mol. Its IUPAC name is [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 171726631
• Molecular Formula: C13H16N5O8P
• Molecular Weight: 401.27 g/mol
• Exact Mass: 401.07
• IUPAC Name: [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate
• SMILES: [H]/N=c1/c2ccc([C@@H]3O[C@@](CO)([N+]#[C-])[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)O
• InChI: InChI=1S/C13H16N5O8P/c1-15-13(4-19)11(21)9(20)10(26-13)7-2-3-8-12(14)17(5-16-18(7)8)6-25-27(22,23)24/h2-3,5,9-11,14,19-21H,4,6H2,(H2,22,23,24)/b14-12-/t9-,10-,11-,13+/m0/s1
• InChIKey: DAOBGYPVUNKSPQ-QOYCUHGVSA-N
• XLogP: -1.92
• TPSA: 187.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.27
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate (CID 171726631) is [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate is [H]/N=c1/c2ccc([C@@H]3O[C@@](CO)([N+]#[C-])[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)O.

What is the InChIKey of [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate?

The InChIKey is DAOBGYPVUNKSPQ-QOYCUHGVSA-N. The full InChI is InChI=1S/C13H16N5O8P/c1-15-13(4-19)11(21)9(20)10(26-13)7-2-3-8-12(14)17(5-16-18(7)8)6-25-27(22,23)24/h2-3,5,9-11,14,19-21H,4,6H2,(H2,22,23,24)/b14-12-/t9-,10-,11-,13+/m0/s1.

What are the key properties of [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate?

[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate has a molecular weight of 401.27 g/mol, XLogP of -1.92, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 171726631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).