(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride

C11H16ClN5O2 — CID 167991552

IUPAC(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
SMILESCCCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)O.Cl
InChIInChI=1S/C11H15N5O2.ClH/c1-2-3-4-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10;/h5-7H,2-4H2,1H3,(H,17,18)(H2,12,13,14,15,16);1H/t7-;/m0./s1
InChIKeyGXPQQVCPHMLFPS-FJXQXJEOSA-N
MW285.74 g/mol
LogP1.83
Rot. Bonds6

About (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride

(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride (PubChem CID 167991552) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
PubChem CID167991552
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
SMILESCCCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)O.Cl
InChIInChI=1S/C11H15N5O2.ClH/c1-2-3-4-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10;/h5-7H,2-4H2,1H3,(H,17,18)(H2,12,13,14,15,16);1H/t7-;/m0./s1
InChIKeyGXPQQVCPHMLFPS-FJXQXJEOSA-N
XLogP1.83
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-methoxyhexan-2-yl)-7H-purin-6-amine
CID 133311736
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
2-[(7H-purin-6-ylamino)methyl]butanoic acid
CID 65226734
N-hexan-3-yl-7H-purin-6-amine
CID 62045757
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
2-[(3-chloropyrazin-2-yl)amino]hexanoic acid
CID 121204712
N-(3,4-dimethylheptan-2-yl)-7H-purin-6-amine
CID 123305094
N-butyl-7H-purin-6-amine;ethane
CID 154667457
ethyl 4-(7H-purin-6-ylamino)pentanoate
CID 133407098
1-hydroxy-1-pentyl-3-(7H-purin-6-yl)urea
CID 175389383
1-N,1-N-diethyl-4-N-(7H-purin-6-yl)pentane-1,4-diamine;dihydrochloride
CID 131875514
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride (CID 167991552) is (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride is CCCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride?
The InChIKey is GXPQQVCPHMLFPS-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H15N5O2.ClH/c1-2-3-4-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10;/h5-7H,2-4H2,1H3,(H,17,18)(H2,12,13,14,15,16);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride?
(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride has a molecular weight of 285.74 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride is sourced from PubChem (CID 167991552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).