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CAS 229016-73-3 PyridiniuM, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyiMino)-2-[5-(phosphonoaMino)-1,2,4-thiadiazol-3-yl]acetyl]aMino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-Methyl-, inner salt molecular structure lightbox
CAS RN: 229016-73-3

PyridiniuM, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyiMino)-2-[5-(phosphonoaMino)-1,2,4-thiadiazol-3-yl]acetyl]aMino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-Methyl-, inner salt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260505 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS229016-73-3
  • Purity/Analytical Methods: >99.0%
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229016-73-3 / (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Standard CAS: 229016-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229016-73-3
Multi CAS
No
Molecular Formula
C22H21N8O8PS4
Molecular Weight
684.700000
Exact Mass
684.010281
SMILES
CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]
InChI
InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
InChIKey
ZCCUWMICIWSJIX-NQJJCJBVSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
4
Molar refractivity
155.38
TPSA
223.24

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.04
XLogP3
2.3
Consensus LogP
0.71
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly 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)
-6.98

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
6

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