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

C6H9N5O2S — CID 53241625

IUPAC3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESNc1nc(N)nc(SCCC(=O)O)n1
InChIInChI=1S/C6H9N5O2S/c7-4-9-5(8)11-6(10-4)14-2-1-3(12)13/h1-2H2,(H,12,13)(H4,7,8,9,10,11)
InChIKeyNXMHZFHZEXMSJY-UHFFFAOYSA-N
MW215.24 g/mol
LogP-0.40
Rot. Bonds4

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

3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (PubChem CID 53241625) has the molecular formula C6H9N5O2S and a molecular weight of 215.24 g/mol. Its IUPAC name is 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
PubChem CID53241625
Molecular FormulaC6H9N5O2S
Molecular Weight215.24 g/mol
Exact Mass215.05
IUPAC Name3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESNc1nc(N)nc(SCCC(=O)O)n1
InChIInChI=1S/C6H9N5O2S/c7-4-9-5(8)11-6(10-4)14-2-1-3(12)13/h1-2H2,(H,12,13)(H4,7,8,9,10,11)
InChIKeyNXMHZFHZEXMSJY-UHFFFAOYSA-N
XLogP-0.40
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (CID 53241625) is 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is Nc1nc(N)nc(SCCC(=O)O)n1.
What is the InChIKey of 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The InChIKey is NXMHZFHZEXMSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O2S/c7-4-9-5(8)11-6(10-4)14-2-1-3(12)13/h1-2H2,(H,12,13)(H4,7,8,9,10,11).
What are the key properties of 3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid has a molecular weight of 215.24 g/mol, XLogP of -0.40, 4 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)sulfanyl]propanoic acid is sourced from PubChem (CID 53241625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).