(2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid

C11H12N8O2 — CID 123962821

IUPAC(2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid
SMILESNc1ncnc2c1ncn2-n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C11H12N8O2/c12-7(11(20)21)1-6-2-18(4-16-6)19-5-17-8-9(13)14-3-15-10(8)19/h2-5,7H,1,12H2,(H,20,21)(H2,13,14,15)/t7-/m0/s1
InChIKeyZFBXEJJOQBHQOC-ZETCQYMHSA-N
MW288.27 g/mol
LogP-1.13
Rot. Bonds4

About (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid (PubChem CID 123962821) has the molecular formula C11H12N8O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid
PubChem CID123962821
Molecular FormulaC11H12N8O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name(2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid
SMILESNc1ncnc2c1ncn2-n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C11H12N8O2/c12-7(11(20)21)1-6-2-18(4-16-6)19-5-17-8-9(13)14-3-15-10(8)19/h2-5,7H,1,12H2,(H,20,21)(H2,13,14,15)/t7-/m0/s1
InChIKeyZFBXEJJOQBHQOC-ZETCQYMHSA-N
XLogP-1.13
TPSA150.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid (CID 123962821) is (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid is Nc1ncnc2c1ncn2-n1cnc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid?
The InChIKey is ZFBXEJJOQBHQOC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N8O2/c12-7(11(20)21)1-6-2-18(4-16-6)19-5-17-8-9(13)14-3-15-10(8)19/h2-5,7H,1,12H2,(H,20,21)(H2,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid has a molecular weight of 288.27 g/mol, XLogP of -1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(6-aminopurin-9-yl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 123962821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).