propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate

C23H31N6O9P — CID 123809884

About propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate

propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate (PubChem CID 123809884) has the molecular formula C23H31N6O9P and a molecular weight of 566.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate
• PubChem CID: 123809884
• Molecular Formula: C23H31N6O9P
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.19
• IUPAC Name: propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate
• SMILES: CC(C)OC(=O)CNP(=O)(OCC(=O)OC(C)C)OC1C2OC(c3ccc4c(N)ncnn34)C(C)(C#N)C21O
• InChI: InChI=1S/C23H31N6O9P/c1-12(2)35-16(30)8-28-39(33,34-9-17(31)36-13(3)4)38-20-19-23(20,32)22(5,10-24)18(37-19)14-6-7-15-21(25)26-11-27-29(14)15/h6-7,11-13,18-20,32H,8-9H2,1-5H3,(H,28,33)(H2,25,26,27)
• InChIKey: NQYRRLKSWNKBSO-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 209.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate (CID 123809884) is propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate is CC(C)OC(=O)CNP(=O)(OCC(=O)OC(C)C)OC1C2OC(c3ccc4c(N)ncnn34)C(C)(C#N)C21O.

What is the InChIKey of propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate?

The InChIKey is NQYRRLKSWNKBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N6O9P/c1-12(2)35-16(30)8-28-39(33,34-9-17(31)36-13(3)4)38-20-19-23(20,32)22(5,10-24)18(37-19)14-6-7-15-21(25)26-11-27-29(14)15/h6-7,11-13,18-20,32H,8-9H2,1-5H3,(H,28,33)(H2,25,26,27).

What are the key properties of propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate?

propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate has a molecular weight of 566.51 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 123809884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).