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NPD9948

CAT: 0931-T28194-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T28194-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59856-85-8
Target
Others, DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Others
Bioactivity
NPD9948 is a competitive inhibitor of MTH1.
Smiles
N(CCC1=CC=CC=C1)C2=C3C(=NC(N)=N2)N=CN3
Molecular Formula
C13H14N6
Molecular Weight
254.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N6-Phenethyl-9H-purine-2,6-diamine
CAS Number59856-85-8
PubChem CID16409665
IUPAC Name6-N-(2-phenylethyl)-7H-purine-2,6-diamine
Molecular FormulaC13H14N6
Molecular Weight254.29
XLogP1.7
Topological Polar Surface Area92.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity280
SMILES
C1=CC=C(C=C1)CCNC2=NC(=NC3=C2NC=N3)N
InChI
InChI=1S/C13H14N6/c14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,14,15,16,17,18,19)
InChIKey
VVAAYEZVIGGGED-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N6-Phenethyl-9H-purine-2,6-diamine
CAS: 59856-85-8
CID: 16409665
Formula: C13H14N6
MW: 254.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.29
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass254.12799447
Monoisotopic Mass254.12799447
Topological Polar Surface Area92.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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