(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

C9H10N4O3S2 — CID 61142420

IUPAC(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C9H10N4O3S2/c10-6(8(15)16)3-17-2-5-1-7(14)13-9(12-5)18-4-11-13/h1,4,6H,2-3,10H2,(H,15,16)/t6-/m0/s1
InChIKeyIRTKLQLYDPQYAI-LURJTMIESA-N
MW286.34 g/mol
LogP-0.20
Rot. Bonds5

About (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 61142420) has the molecular formula C9H10N4O3S2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
PubChem CID61142420
Molecular FormulaC9H10N4O3S2
Molecular Weight286.34 g/mol
Exact Mass286.02
IUPAC Name(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C9H10N4O3S2/c10-6(8(15)16)3-17-2-5-1-7(14)13-9(12-5)18-4-11-13/h1,4,6H,2-3,10H2,(H,15,16)/t6-/m0/s1
InChIKeyIRTKLQLYDPQYAI-LURJTMIESA-N
XLogP-0.20
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (CID 61142420) is (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is N[C@@H](CSCc1cc(=O)n2ncsc2n1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is IRTKLQLYDPQYAI-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N4O3S2/c10-6(8(15)16)3-17-2-5-1-7(14)13-9(12-5)18-4-11-13/h1,4,6H,2-3,10H2,(H,15,16)/t6-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid has a molecular weight of 286.34 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61142420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).