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

C21H23N6O8P — CID 174193067

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

(2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid (PubChem CID 174193067) has the molecular formula C21H23N6O8P and a molecular weight of 518.42 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid
• PubChem CID: 174193067
• Molecular Formula: C21H23N6O8P
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.13
• IUPAC Name: (2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid
• SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(C[C@H](N)C(=O)O)Oc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H23N6O8P/c22-10-21(16-7-6-14-19(24)25-11-26-27(14)16)18(29)17(28)15(34-21)8-33-36(32,9-13(23)20(30)31)35-12-4-2-1-3-5-12/h1-7,11,13,15,17-18,28-29H,8-9,23H2,(H,30,31)(H2,24,25,26)/t13-,15+,17+,18+,21-,36?/m0/s1
• InChIKey: CELDQOJCTJZRIR-OFLVSFCCSA-N
• XLogP: -0.15
• TPSA: 228.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid (CID 174193067) is (2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid.

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

The canonical SMILES for (2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(C[C@H](N)C(=O)O)Oc2ccccc2)[C@@H](O)[C@H]1O.

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

The InChIKey is CELDQOJCTJZRIR-OFLVSFCCSA-N. The full InChI is InChI=1S/C21H23N6O8P/c22-10-21(16-7-6-14-19(24)25-11-26-27(14)16)18(29)17(28)15(34-21)8-33-36(32,9-13(23)20(30)31)35-12-4-2-1-3-5-12/h1-7,11,13,15,17-18,28-29H,8-9,23H2,(H,30,31)(H2,24,25,26)/t13-,15+,17+,18+,21-,36?/m0/s1.

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

(2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid has a molecular weight of 518.42 g/mol, XLogP of -0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]propanoic acid is sourced from PubChem (CID 174193067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).