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Contezolid phosphoramidic acid

CAT: 0804-HY-138181Size: 1 EachDry Ice: NoHazardous: No
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Description
Contezolid phosphoramidic acid is an intermediate in the synthesis of proagents of antibacterial oxazolidinone agent MRX-I. Contezolid phosphoramidic acid is extracted from patent WO2015127316A1, Intermediate 3, Method I[1].
CAS Number
1807365-43-0
Product Name Alternative
MRX-I phosphoramidic acid
UNSPSC
12352005
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/contezolid-phosphoramidic-acid.html
Solubility
10 mM in DMSO
Smiles
O=P(O)(N(C[C@H]1CN(C2=CC(F)=C(N(CC3)C=CC3=O)C(F)=C2F)C(O1)=O)C4=NOC=C4)O
Molecular Formula
C18H16F3N4O7P
Molecular Weight
488.31
References & Citations
[1]Mikhail Fedorovich Gordeev, et al. Water-soluble o-carbonyl phosphoramidate prodrugs for therapeutic administration. WO2015127316A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Contezolid phosphoramidic acid
CAS Number1807365-43-0
PubChem CID118329917
IUPAC Name[1,2-oxazol-3-yl-[[(5R)-2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid
Molecular FormulaC18H16F3N4O7P
Molecular Weight488.3
XLogP0.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity848
SMILES
C1CN(C=CC1=O)C2=C(C=C(C(=C2F)F)N3C[C@@H](OC3=O)CN(C4=NOC=C4)P(=O)(O)O)F
InChI
InChI=1S/C18H16F3N4O7P/c19-12-7-13(15(20)16(21)17(12)23-4-1-10(26)2-5-23)24-8-11(32-18(24)27)9-25(33(28,29)30)14-3-6-31-22-14/h1,3-4,6-7,11H,2,5,8-9H2,(H2,28,29,30)/t11-/m1/s1
InChIKey
RIAVILIFLLSVNO-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of Contezolid phosphoramidic acid
CAS: 1807365-43-0
CID: 118329917
Formula: C18H16F3N4O7P
MW: 488.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.3
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass488.07087035
Monoisotopic Mass488.07087035
Topological Polar Surface Area137 Ų
Heavy Atom Count33
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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