3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid

C7H11N5O2S — CID 43352542

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid
SMILESNc1nc(N)nc(CSCCC(=O)O)n1
InChIInChI=1S/C7H11N5O2S/c8-6-10-4(11-7(9)12-6)3-15-2-1-5(13)14/h1-3H2,(H,13,14)(H4,8,9,10,11,12)
InChIKeyVAABFLIFXTZBLT-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.26
Rot. Bonds5

About 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid

3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 43352542) has the molecular formula C7H11N5O2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid
PubChem CID43352542
Molecular FormulaC7H11N5O2S
Molecular Weight229.26 g/mol
Exact Mass229.06
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid
SMILESNc1nc(N)nc(CSCCC(=O)O)n1
InChIInChI=1S/C7H11N5O2S/c8-6-10-4(11-7(9)12-6)3-15-2-1-5(13)14/h1-3H2,(H,13,14)(H4,8,9,10,11,12)
InChIKeyVAABFLIFXTZBLT-UHFFFAOYSA-N
XLogP-0.26
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid (CID 43352542) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid is Nc1nc(N)nc(CSCCC(=O)O)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is VAABFLIFXTZBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2S/c8-6-10-4(11-7(9)12-6)3-15-2-1-5(13)14/h1-3H2,(H,13,14)(H4,8,9,10,11,12).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid?
3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 229.26 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43352542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).