(6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C9H12N6O3S2 — CID 88702126

IUPAC(6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3nn[nH]n3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C9H12N6O3S2/c10-4-5(16)15-1-9(7(17)18,2-19-6(4)15)3-20-8-11-13-14-12-8/h4,6H,1-3,10H2,(H,17,18)(H,11,12,13,14)/t4?,6-,9?/m1/s1
InChIKeyZWMHPISMUCBQJI-LZYSXPFUSA-N
MW316.37 g/mol
LogP-1.39
Rot. Bonds4

About (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88702126) has the molecular formula C9H12N6O3S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88702126
Molecular FormulaC9H12N6O3S2
Molecular Weight316.37 g/mol
Exact Mass316.04
IUPAC Name(6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3nn[nH]n3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C9H12N6O3S2/c10-4-5(16)15-1-9(7(17)18,2-19-6(4)15)3-20-8-11-13-14-12-8/h4,6H,1-3,10H2,(H,17,18)(H,11,12,13,14)/t4?,6-,9?/m1/s1
InChIKeyZWMHPISMUCBQJI-LZYSXPFUSA-N
XLogP-1.39
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(6R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 69685603
(6R)-7-amino-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70433579
(6R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 70463771
(6R)-7-amino-8-oxo-3-[[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70547230
(6R)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70555755
(6R)-7-amino-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70613694
(6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88410038
(6R)-4-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88613129
(6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88667791
(6R)-7-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88746022
tert-butyl (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88768071
(6R)-7-formamido-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88815668

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88702126) is (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CSc3nn[nH]n3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is ZWMHPISMUCBQJI-LZYSXPFUSA-N. The full InChI is InChI=1S/C9H12N6O3S2/c10-4-5(16)15-1-9(7(17)18,2-19-6(4)15)3-20-8-11-13-14-12-8/h4,6H,1-3,10H2,(H,17,18)(H,11,12,13,14)/t4?,6-,9?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 316.37 g/mol, XLogP of -1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88702126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).