2-amino-4-(7H-purin-6-yl)butanoic acid

C9H11N5O2 — CID 69404868

IUPAC2-amino-4-(7H-purin-6-yl)butanoic acid
SMILESNC(CCc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C9H11N5O2/c10-5(9(15)16)1-2-6-7-8(13-3-11-6)14-4-12-7/h3-5H,1-2,10H2,(H,15,16)(H,11,12,13,14)
InChIKeyVCOLSTQVXBJPIX-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.30
Rot. Bonds4

About 2-amino-4-(7H-purin-6-yl)butanoic acid

2-amino-4-(7H-purin-6-yl)butanoic acid (PubChem CID 69404868) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-amino-4-(7H-purin-6-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(7H-purin-6-yl)butanoic acid
PubChem CID69404868
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name2-amino-4-(7H-purin-6-yl)butanoic acid
SMILESNC(CCc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C9H11N5O2/c10-5(9(15)16)1-2-6-7-8(13-3-11-6)14-4-12-7/h3-5H,1-2,10H2,(H,15,16)(H,11,12,13,14)
InChIKeyVCOLSTQVXBJPIX-UHFFFAOYSA-N
XLogP-0.30
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
2,6-diaminohexanoic acid;7H-purin-6-amine
CID 174798775
2-(7H-purin-6-yl)ethanol
CID 53402024
2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine
CID 87633644
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate
CID 87913178
7H-purin-6-ylmethyl benzoate
CID 11288261
7H-purin-6-ylmethanesulfinic acid
CID 174680184
6-tetradecyl-7H-purine
CID 101215358
1-(7H-purin-6-yl)propan-2-ol
CID 174759958
2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine
CID 174836451
2-[(7H-purin-6-ylamino)methyl]butanoic acid
CID 65226734
N-methyl-2-(7H-purin-6-yl)acetonitrilium
CID 68737634

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7H-purin-6-yl)butanoic acid?
The IUPAC name of 2-amino-4-(7H-purin-6-yl)butanoic acid (CID 69404868) is 2-amino-4-(7H-purin-6-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-(7H-purin-6-yl)butanoic acid?
The canonical SMILES for 2-amino-4-(7H-purin-6-yl)butanoic acid is NC(CCc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of 2-amino-4-(7H-purin-6-yl)butanoic acid?
The InChIKey is VCOLSTQVXBJPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c10-5(9(15)16)1-2-6-7-8(13-3-11-6)14-4-12-7/h3-5H,1-2,10H2,(H,15,16)(H,11,12,13,14).
What are the key properties of 2-amino-4-(7H-purin-6-yl)butanoic acid?
2-amino-4-(7H-purin-6-yl)butanoic acid has a molecular weight of 221.22 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7H-purin-6-yl)butanoic acid is sourced from PubChem (CID 69404868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).