(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate

C10H8F3N5O3 — CID 87913178

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate
SMILESN[C@@H](Cc1ncnc2nc[nH]c12)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3N5O3/c11-10(12,13)9(20)21-8(19)4(14)1-5-6-7(17-2-15-5)18-3-16-6/h2-4H,1,14H2,(H,15,16,17,18)/t4-/m0/s1
InChIKeyXUTBWRZKPWPANK-BYPYZUCNSA-N
MW303.20 g/mol
LogP-0.15
Rot. Bonds3

About (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate

(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate (PubChem CID 87913178) has the molecular formula C10H8F3N5O3 and a molecular weight of 303.20 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate
PubChem CID87913178
Molecular FormulaC10H8F3N5O3
Molecular Weight303.20 g/mol
Exact Mass303.06
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate
SMILESN[C@@H](Cc1ncnc2nc[nH]c12)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3N5O3/c11-10(12,13)9(20)21-8(19)4(14)1-5-6-7(17-2-15-5)18-3-16-6/h2-4H,1,14H2,(H,15,16,17,18)/t4-/m0/s1
InChIKeyXUTBWRZKPWPANK-BYPYZUCNSA-N
XLogP-0.15
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate (CID 87913178) is (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate is N[C@@H](Cc1ncnc2nc[nH]c12)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate?
The InChIKey is XUTBWRZKPWPANK-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H8F3N5O3/c11-10(12,13)9(20)21-8(19)4(14)1-5-6-7(17-2-15-5)18-3-16-6/h2-4H,1,14H2,(H,15,16,17,18)/t4-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate?
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate has a molecular weight of 303.20 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate is sourced from PubChem (CID 87913178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).