[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium

C17H16N6O6P+ — CID 168915147

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium (PubChem CID 168915147) has the molecular formula C17H16N6O6P+ and a molecular weight of 431.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium
• PubChem CID: 168915147
• Molecular Formula: C17H16N6O6P+
• Molecular Weight: 431.33 g/mol
• Exact Mass: 431.09
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium
• SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO[P+](=O)Oc2cccnc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H16N6O6P/c18-8-17(13-4-3-11-16(19)21-9-22-23(11)13)15(25)14(24)12(28-17)7-27-30(26)29-10-2-1-5-20-6-10/h1-6,9,12,14-15,24-25H,7H2,(H2,19,21,22)/q+1/t12-,14-,15-,17+/m1/s1
• InChIKey: AIKCNZRXZXDUCQ-MMTVNHQJSA-N
• XLogP: 0.30
• TPSA: 178.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.33
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium (CID 168915147) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO[P+](=O)Oc2cccnc2)[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)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium?

The InChIKey is AIKCNZRXZXDUCQ-MMTVNHQJSA-N. The full InChI is InChI=1S/C17H16N6O6P/c18-8-17(13-4-3-11-16(19)21-9-22-23(11)13)15(25)14(24)12(28-17)7-27-30(26)29-10-2-1-5-20-6-10/h1-6,9,12,14-15,24-25H,7H2,(H2,19,21,22)/q+1/t12-,14-,15-,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)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium has a molecular weight of 431.33 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 12 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)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-pyridin-3-yloxyphosphanium is sourced from PubChem (CID 168915147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).