(2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one

C10H13N5OS — CID 141038141

IUPAC(2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H13N5OS/c1-17-3-2-6(11)8(16)10-12-4-7-9(15-10)14-5-13-7/h4-6H,2-3,11H2,1H3,(H,12,13,14,15)/t6-/m0/s1
InChIKeyIDYOTYJVBBYNQK-LURJTMIESA-N
MW251.31 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one (PubChem CID 141038141) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one
PubChem CID141038141
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H13N5OS/c1-17-3-2-6(11)8(16)10-12-4-7-9(15-10)14-5-13-7/h4-6H,2-3,11H2,1H3,(H,12,13,14,15)/t6-/m0/s1
InChIKeyIDYOTYJVBBYNQK-LURJTMIESA-N
XLogP0.62
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 20673262
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
N-phenyl-7H-purine-2-carboxamide
CID 151760861
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864226
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide
CID 23382109
methyl 2-(7H-purin-2-ylsulfanyl)acetate
CID 67767931
(2S)-2-[(2-amino-7H-purin-6-yl)amino]-4-methylsulfanylbutanoic acid
CID 71826393
2-ethylselanyl-7H-purine
CID 87266635
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one (CID 141038141) is (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one is CSCC[C@H](N)C(=O)c1ncc2[nH]cnc2n1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one?
The InChIKey is IDYOTYJVBBYNQK-LURJTMIESA-N. The full InChI is InChI=1S/C10H13N5OS/c1-17-3-2-6(11)8(16)10-12-4-7-9(15-10)14-5-13-7/h4-6H,2-3,11H2,1H3,(H,12,13,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one has a molecular weight of 251.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-(7H-purin-2-yl)butan-1-one is sourced from PubChem (CID 141038141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).