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MDL-74428

CAT: 0931-T70768-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70768-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139981-26-3
Target
Others
Related Pathways
Others
Bioactivity
MDL-74428 is an inhibitor of purine nucleoside phosphorylase.
Smiles
C(N1C2=C(N=C1)C(=O)N=C(N)N2)C3=C(C=CP(=O)(O)O)C=CC=C3
Molecular Formula
C14H14N5O4P
Molecular Weight
347.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mdl 74428

a potent inhibitor of purine nucleoside phosphorylase; structure given in first source

CAS Number139981-26-3
PubChem CID135494321
IUPAC Name[(E)-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]ethenyl]phosphonic acid
Molecular FormulaC14H14N5O4P
Molecular Weight347.27
XLogP-1.1
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity604
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C2N=C(NC3=O)N)/C=C/P(=O)(O)O
InChI
InChI=1S/C14H14N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-6,8H,7H2,(H2,21,22,23)(H3,15,17,18,20)/b6-5+
InChIKey
ZIHFEHLASQGCRW-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of Mdl 74428
CAS: 139981-26-3
CID: 135494321
Formula: C14H14N5O4P
MW: 347.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight347.27
XLogP3-1.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass347.07834094
Monoisotopic Mass347.07834094
Topological Polar Surface Area143 Ų
Heavy Atom Count24
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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