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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 85760-50-5

Molecular Formula

C₂₂H₃₃N₇O₆S

Molecular Weight

523.6 g/mol

InChI Key

PICONVOGRGANDK-AJBDLPAWSA-N

1 2D Structure

Cephradine L-Arginine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid

2.1.2 InChI

InChI=1S/C16H19N3O4S.C6H14N4O2/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;7-4(5(11)12)2-1-3-10-6(8)9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-,11-,15-;4-/m10/s1

2.1.3 InChI Key

PICONVOGRGANDK-AJBDLPAWSA-N

2.1.4 Canonical SMILES

CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O.C(CC(C(=O)O)N)CN=C(N)N

2.1.5 Isomeric SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 85760-50-5

2.3 Create Date

2017-08-22

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₃N₇O₆S
Molecular Weight	523.6 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	523.22130297 g/mol
Monoisotopic Mass	523.22130297 g/mol
Topological Polar Surface Area	266 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	874
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2