(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid

C10H14N6O2S — CID 71826393

IUPAC(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1nc(N)nc2nc[nH]c12)C(=O)O
InChIInChI=1S/C10H14N6O2S/c1-19-3-2-5(9(17)18)14-8-6-7(13-4-12-6)15-10(11)16-8/h4-5H,2-3H2,1H3,(H,17,18)(H4,11,12,13,14,15,16)/t5-/m0/s1
InChIKeyVZBGIOHZZDBMQO-YFKPBYRVSA-N
MW282.33 g/mol
LogP0.55
Rot. Bonds6

About (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 71826393) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID71826393
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1nc(N)nc2nc[nH]c12)C(=O)O
InChIInChI=1S/C10H14N6O2S/c1-19-3-2-5(9(17)18)14-8-6-7(13-4-12-6)15-10(11)16-8/h4-5H,2-3H2,1H3,(H,17,18)(H4,11,12,13,14,15,16)/t5-/m0/s1
InChIKeyVZBGIOHZZDBMQO-YFKPBYRVSA-N
XLogP0.55
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

6-N-[(3R)-2-methylpentan-3-yl]-7H-purine-2,6-diamine
CID 67950737
2-[(2-amino-7H-purin-6-yl)amino]acetamide
CID 114783660
6-N-(3,4-dimethylheptan-2-yl)-7H-purine-2,6-diamine
CID 123369608
(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 129497577
3-[(2-amino-7H-purin-6-yl)amino]-3-methylbutanamide
CID 114143219
(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
CID 167991552
6-N-propyl-7H-purine-2,6-diamine
CID 22916641
6-N-(2,3-dimethylbutyl)-7H-purine-2,6-diamine
CID 104623745
3-[(2-amino-7H-purin-6-yl)amino]-N-tert-butylpropanamide
CID 104623604
2-[(2-amino-7H-purin-6-yl)amino]-N-ethyl-N-methylacetamide
CID 104925667
6-N-tert-butyl-7H-purine-2,6-diamine
CID 114783406
6-N-[1-(furan-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid (CID 71826393) is (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1nc(N)nc2nc[nH]c12)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VZBGIOHZZDBMQO-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-19-3-2-5(9(17)18)14-8-6-7(13-4-12-6)15-10(11)16-8/h4-5H,2-3H2,1H3,(H,17,18)(H4,11,12,13,14,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 282.33 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71826393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).