MB076

CAT: 0572-TRC-M145750-10MGSize: 10 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-M145750-10MGSize:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2832966-95-5

Synonyms

MB076

Hazard Statement

No Data Available

Smiles

NC1=NN=C(S1)SCC(N[C@H](B(O)O)CN2C=C(N=N2)C(O)=O)=O

Molecular Formula

C9H12BN7O5S2

Molecular Weight

373.17

InChI

InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1

Chemical Information

1-[(2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]triazole-4-carboxylic acid

CAS Number	2832966-95-5
PubChem CID	168451748
IUPAC Name	1-[(2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]triazole-4-carboxylic acid
Molecular Formula	C9H12BN7O5S2
Molecular Weight	373.2
Topological Polar Surface Area	243
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Heavy Atom Count	24
Formal Charge	0
Complexity	464

SMILES

B([C@H](CN1C=C(N=N1)C(=O)O)NC(=O)CSC2=NN=C(S2)N)(O)O

InChI

InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1

InChIKey

JADCONPWNUDUNV-YFKPBYRVSA-N

Chemical Structure

2D Structure

CAS: 2832966-95-5

CID: 168451748

Formula: C9H12BN7O5S2

MW: 373.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	373.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	373.0434390
Monoisotopic Mass	373.0434390
Topological Polar Surface Area	243 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	464
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-155011	MB076