2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid

About 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166756678) has the molecular formula C22H26F3N8O4P and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name	2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
PubChem CID	166756678
Molecular Formula	C22H26F3N8O4P
Molecular Weight	554.47 g/mol
Exact Mass	554.18
IUPAC Name	2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
SMILES	C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](c1ccc(C#N)cc1)C(F)(F)F)NC(C)(C)C(=O)O
InChI	InChI=1S/C22H26F3N8O4P/c1-13(9-33-11-30-16-18(27)28-10-29-19(16)33)37-12-38(36,32-21(2,3)20(34)35)31-17(22(23,24)25)15-6-4-14(8-26)5-7-15/h4-7,10-11,13,17H,9,12H2,1-3H3,(H,34,35)(H2,27,28,29)(H2,31,32,36)/t13-,17+,38?/m1/s1
InChIKey	WRFNDFBUTWWWFJ-NUPSVHOLSA-N
XLogP	3.18
TPSA	181.07 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid (CID 166756678) is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](c1ccc(C#N)cc1)C(F)(F)F)NC(C)(C)C(=O)O.

What is the InChIKey of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

The InChIKey is WRFNDFBUTWWWFJ-NUPSVHOLSA-N. The full InChI is InChI=1S/C22H26F3N8O4P/c1-13(9-33-11-30-16-18(27)28-10-29-19(16)33)37-12-38(36,32-21(2,3)20(34)35)31-17(22(23,24)25)15-6-4-14(8-26)5-7-15/h4-7,10-11,13,17H,9,12H2,1-3H3,(H,34,35)(H2,27,28,29)(H2,31,32,36)/t13-,17+,38?/m1/s1.

What are the key properties of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 554.47 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166756678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).