2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine

C9H14N6O2S — CID 174836451

IUPAC2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine
SMILESCNC(CS)C(=O)O.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C5H5N5.C4H9NO2S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5-3(2-8)4(6)7/h1-2H,(H3,6,7,8,9,10);3,5,8H,2H2,1H3,(H,6,7)
InChIKeyNSBJBGWOEFHUIQ-UHFFFAOYSA-N
MW270.32 g/mol
LogP-0.48
Rot. Bonds3

About 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine

2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine (PubChem CID 174836451) has the molecular formula C9H14N6O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine.

Molecular Properties

Compound Name2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine
PubChem CID174836451
Molecular FormulaC9H14N6O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine
SMILESCNC(CS)C(=O)O.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C5H5N5.C4H9NO2S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5-3(2-8)4(6)7/h1-2H,(H3,6,7,8,9,10);3,5,8H,2H2,1H3,(H,6,7)
InChIKeyNSBJBGWOEFHUIQ-UHFFFAOYSA-N
XLogP-0.48
TPSA129.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-hydroxypropanoic acid;2-amino-3-sulfanylpropanoic acid;7H-purin-6-amine
CID 87633644
7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265
2,6-diaminohexanoic acid;7H-purin-6-amine
CID 174798775
sodium;2-hydroxypropanoate;7H-purin-6-amine
CID 175024161
octadecanoic acid;7H-purin-6-amine
CID 141436047
dicopper;dioxidanium;tetrakis(7H-purin-6-amine)
CID 5231973
benzamide;7H-purin-6-amine
CID 66705736
bis(7H-purin-6-amine);sulfate
CID 23616791
ethane;2-methylbutan-1-amine;7H-purin-6-amine
CID 144555996
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;7H-purin-6-amine
CID 71761480
4-(4-aminophenyl)aniline;7H-purin-6-amine
CID 160907606

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine?
The IUPAC name of 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine (CID 174836451) is 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine.
What is the SMILES notation for 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine?
The canonical SMILES for 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine is CNC(CS)C(=O)O.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine?
The InChIKey is NSBJBGWOEFHUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5.C4H9NO2S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5-3(2-8)4(6)7/h1-2H,(H3,6,7,8,9,10);3,5,8H,2H2,1H3,(H,6,7).
What are the key properties of 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine?
2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine has a molecular weight of 270.32 g/mol, XLogP of -0.48, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine is sourced from PubChem (CID 174836451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).