[(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid

C17H21N6O8P — CID 163693147

About [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid

[(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid (PubChem CID 163693147) has the molecular formula C17H21N6O8P and a molecular weight of 468.36 g/mol. Its IUPAC name is [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid
• PubChem CID: 163693147
• Molecular Formula: C17H21N6O8P
• Molecular Weight: 468.36 g/mol
• Exact Mass: 468.12
• IUPAC Name: [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid
• SMILES: COC(=O)C(C)NP(=O)(O)O[C@@H]1CC12O[C@@](C#N)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C17H21N6O8P/c1-8(15(26)29-2)22-32(27,28)30-11-5-16(11)12(24)13(25)17(6-18,31-16)10-4-3-9-14(19)20-7-21-23(9)10/h3-4,7-8,11-13,24-25H,5H2,1-2H3,(H2,19,20,21)(H2,22,27,28)/t8?,11-,12+,13-,16?,17+/m1/s1
• InChIKey: JURKIVWNCXBTJN-VATMLAADSA-N
• XLogP: -1.44
• TPSA: 214.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	5
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,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

The IUPAC name of [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid (CID 163693147) is [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid.

What is the SMILES notation for [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

The canonical SMILES for [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid is COC(=O)C(C)NP(=O)(O)O[C@@H]1CC12O[C@@](C#N)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O.

What is the InChIKey of [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

The InChIKey is JURKIVWNCXBTJN-VATMLAADSA-N. The full InChI is InChI=1S/C17H21N6O8P/c1-8(15(26)29-2)22-32(27,28)30-11-5-16(11)12(24)13(25)17(6-18,31-16)10-4-3-9-14(19)20-7-21-23(9)10/h3-4,7-8,11-13,24-25H,5H2,1-2H3,(H2,19,20,21)(H2,22,27,28)/t8?,11-,12+,13-,16?,17+/m1/s1.

What are the key properties of [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid?

[(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid has a molecular weight of 468.36 g/mol, XLogP of -1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-N-(1-methoxy-1-oxopropan-2-yl)phosphonamidic acid is sourced from PubChem (CID 163693147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).