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CAS 75498-96-3 (6R-(6-alpha,7-alpha))-7-((((2-Amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid monosodium salt molecular structure lightbox
CAS RN: 75498-96-3

(6R-(6-alpha,7-alpha))-7-((((2-Amino-2-carboxyethyl)thio)acetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid monosodium salt

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250911 100mg Out of stock Inquiry
Batchno.20260310 10mg In stock Shanghai Inquiry
Batchno.20260401 1mg In stock Shanghai Inquiry
Batchno.20260424 250mg Out of stock Inquiry
Batchno.20260121 50mg Out of stock Inquiry
  • Product code: starshine_CAS75498-96-3
  • Purity/Analytical Methods: >99.0%
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75498-96-3 / sodium (6R,7S)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Standard CAS: 75498-96-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75498-96-3
Multi CAS
Yes
Molecular Formula
C16H20N7NAO7S3
Molecular Weight
541.600000
Exact Mass
541.048404
InChI
InChI=1S/C16H21N7O7S3.Na/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);/q;+1/p-1/t8-,14-,16+;/m1./s1
InChIKey
SBIDXLKJYJVQOE-YNJMIPHHSA-M

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
3
Molar refractivity
115.47
TPSA
205.69

LogP / Solubility

WLOGP
-6.17
MLOGP
-5.39
XLogP3
-6.17
Consensus LogP
-5.91
Log S (ESOL)
1.31
Class (ESOL)
Highly soluble
Log S (Ali)
0.45
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.62
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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