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

C9H11N5O2S — CID 21122775

IUPAC2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
SMILESNC(CCSc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C9H11N5O2S/c10-5(9(15)16)1-2-17-8-6-7(12-3-11-6)13-4-14-8/h3-5H,1-2,10H2,(H,15,16)(H,11,12,13,14)
InChIKeyZIJLTJOOMWRTOD-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.25
Rot. Bonds5

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

2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid (PubChem CID 21122775) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
PubChem CID21122775
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
SMILESNC(CCSc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C9H11N5O2S/c10-5(9(15)16)1-2-17-8-6-7(12-3-11-6)13-4-14-8/h3-5H,1-2,10H2,(H,15,16)(H,11,12,13,14)
InChIKeyZIJLTJOOMWRTOD-UHFFFAOYSA-N
XLogP0.25
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
2-amino-4-(7H-purin-6-yl)butanoic acid
CID 69404868
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
2,6-diaminohexanoic acid;7H-purin-6-amine
CID 174798775
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
6-dodecylsulfanyl-7H-purine
CID 3778984
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid (CID 21122775) is 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid is NC(CCSc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid?
The InChIKey is ZIJLTJOOMWRTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-5(9(15)16)1-2-17-8-6-7(12-3-11-6)13-4-14-8/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-ylsulfanyl)butanoic acid?
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid has a molecular weight of 253.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid is sourced from PubChem (CID 21122775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).