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61270-71-1

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Basic Information
CAS No.: 61270-71-1
Name: (6R-trans)-7-Amino-8-oxo-3-(((1-(sulphomethyl)-1H-tetrazol-5-yl)thio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Structure:
Molecular Structure of 61270-71-1 ((6R-trans)-7-Amino-8-oxo-3-(((1-(sulphomethyl)-1H-tetrazol-5-yl)thio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)
Formula: C10H12N6O6S3
Molecular Weight: 408.44
Synonyms: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-,(6R-trans)-;(6R,7R)-7-amino-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
EINECS: 262-682-8
Density: 2.28 g/cm3
PSA: 240.58000
LogP: -0.08940
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Specification

The (6R-trans)-7-Amino-8-oxo-3-(((1-(sulphomethyl)-1H-tetrazol-5-yl)thio)methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, with the CAS registry number 61270-71-1 and EINECS registry number 262-682-8, has the systematic name of (6R,7R)-7-amino-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. And the molecular formula of the chemical is C10H12N6O6S3.

The characteristics of this chemical are as followings: (1)ACD/LogP: -2.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.83; (4)ACD/LogD (pH 7.4): -7.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 195.8 Å2; (13)Index of Refraction: 1.987; (14)Molar Refractivity: 88.75 cm3; (15)Molar Volume: 179 cm3; (16)Polarizability: 35.18×10-24cm3; (17)Surface Tension: 138 dyne/cm; (18)Density: 2.28 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2N)CSc3nnnn3CS(=O)(=O)O)C(=O)O
(2)InChI: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2N)CSc3nnnn3CS(=O)(=O)O)C(=O)O
(3)InChIKey: ATMROFNURATUIQ-SVGQVSJJBI