7-ACT

CAT: 0127-OR1034818-05Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR1034818-05Size:100 g

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CAS Number

131257-07-3

Purity

96%

Smiles

N[C@@H]1C(N2C(C([O-])=O)=C(CSC(N(C)N=C3O)=NC3=O)CS[C@@]21[H])=O.[Na+]

Chemical Information

Sodium (6R,7R)-7-amino-3-(((6-hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

CAS Number	131257-07-3
PubChem CID	71307592
IUPAC Name	sodium (6R,7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula	C12H12N5NaO5S2
Molecular Weight	393.4
Topological Polar Surface Area	199
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	727

SMILES

CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)[O-].[Na+]

InChI

InChI=1S/C12H13N5O5S2.Na/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22;/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22);/q;+1/p-1/t5-,10-;/m1./s1

InChIKey

PJJRLUBHVGIDHN-FURYJHRSSA-M

Chemical Structure

2D Structure

CAS: 131257-07-3

CID: 71307592

Formula: C12H12N5NaO5S2

MW: 393.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	393.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	393.01775513
Monoisotopic Mass	393.01775513
Topological Polar Surface Area	199 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	727
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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