amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid

C12H16N7O5P — CID 155339349

About amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid

amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid (PubChem CID 155339349) has the molecular formula C12H16N7O5P and a molecular weight of 369.28 g/mol. Its IUPAC name is amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid.

Molecular Properties

• Compound Name: amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid
• PubChem CID: 155339349
• Molecular Formula: C12H16N7O5P
• Molecular Weight: 369.28 g/mol
• Exact Mass: 369.10
• IUPAC Name: amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid
• SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CNP(N)(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C12H16N7O5P/c13-4-12(8-2-1-6-11(14)16-5-17-19(6)8)10(21)9(20)7(24-12)3-18-25(15,22)23/h1-2,5,7,9-10,20-21H,3H2,(H2,14,16,17)(H4,15,18,22,23)/t7-,9-,10-,12+/m1/s1
• InChIKey: VUUCLVKOXINPRX-LTGWCKQJSA-N
• XLogP: -2.20
• TPSA: 205.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.28
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid?

The IUPAC name of amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid (CID 155339349) is amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid.

What is the SMILES notation for amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid?

The canonical SMILES for amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CNP(N)(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid?

The InChIKey is VUUCLVKOXINPRX-LTGWCKQJSA-N. The full InChI is InChI=1S/C12H16N7O5P/c13-4-12(8-2-1-6-11(14)16-5-17-19(6)8)10(21)9(20)7(24-12)3-18-25(15,22)23/h1-2,5,7,9-10,20-21H,3H2,(H2,14,16,17)(H4,15,18,22,23)/t7-,9-,10-,12+/m1/s1.

What are the key properties of amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid?

amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid has a molecular weight of 369.28 g/mol, XLogP of -2.20, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid is sourced from PubChem (CID 155339349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).