(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H12N4O5S — CID 121225281

IUPAC(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[2H]C([2H])(n1ccnn1)[C@@]1(C)[C@H](C(=O)O)[15N]2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1/i5D2,14+1
InChIKeyLPQZKKCYTLCDGQ-NGDPDSIWSA-N
MW303.30 g/mol
LogP-1.52
Rot. Bonds3

About (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 121225281) has the molecular formula C10H12N4O5S and a molecular weight of 303.30 g/mol. Its IUPAC name is (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID121225281
Molecular FormulaC10H12N4O5S
Molecular Weight303.30 g/mol
Exact Mass303.06
IUPAC Name(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES[2H]C([2H])(n1ccnn1)[C@@]1(C)[C@H](C(=O)O)[15N]2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1/i5D2,14+1
InChIKeyLPQZKKCYTLCDGQ-NGDPDSIWSA-N
XLogP-1.52
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 121225281) is (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is [2H]C([2H])(n1ccnn1)[C@@]1(C)[C@H](C(=O)O)[15N]2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LPQZKKCYTLCDGQ-NGDPDSIWSA-N. The full InChI is InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1/i5D2,14+1.
What are the key properties of (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of -1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 121225281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).