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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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Chemistry

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Also known as: Schembl1649017, Akos015896103

Molecular Formula

C₂₅H₂₃N₈NaO₇S₂

Molecular Weight

634.6 g/mol

InChI Key

RIWWMGQFMUUYIY-QAOXVKOZSA-M

1 2D Structure

Cefpiramide Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(6R,7R)-7-[[2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17?,18-,23-;/m1./s1

2.1.3 InChI Key

RIWWMGQFMUUYIY-QAOXVKOZSA-M

2.1.4 Canonical SMILES

CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1649017

2. Akos015896103

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₃N₈NaO₇S₂
Molecular Weight	634.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	634.10288173 g/mol
Monoisotopic Mass	634.10288173 g/mol
Topological Polar Surface Area	262 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1270
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2