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Mefox

CAT: 0127-OR1076453Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR1076453Size:1 Each
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CAS Number
79573-48-1
MDL Number
MFCD28143456
Purity
98%
Smiles
O=C(O)CC[C@@H](C(O)=O)NC(C1=CC=C(NCC2N(C)C(C(N3C2)=NC(N)=NC3=O)=O)C=C1)=O

Chemical Information

Mefox
CAS Number79573-48-1
PubChem CID91864458
IUPAC Name(2S)-2-[[4-[(2-amino-8-methyl-4,9-dioxo-6,7-dihydropyrazino[1,2-a][1,3,5]triazin-7-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H23N7O7
Molecular Weight473.4
XLogP-0.9
Topological Polar Surface Area207
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity926
SMILES
CN1C(CN2C(=NC(=NC2=O)N)C1=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H23N7O7/c1-26-12(9-27-15(17(26)31)24-19(21)25-20(27)34)8-22-11-4-2-10(3-5-11)16(30)23-13(18(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,23,30)(H,28,29)(H,32,33)(H2,21,25,34)/t12?,13-/m0/s1
InChIKey
AFIMZPFBSYESNQ-ABLWVSNPSA-N
Chemical Structure
2D Structure
2D structure of Mefox
CAS: 79573-48-1
CID: 91864458
Formula: C20H23N7O7
MW: 473.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.4
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass473.16589610
Monoisotopic Mass473.16589610
Topological Polar Surface Area207 Ų
Heavy Atom Count34
Formal Charge0
Complexity926
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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