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PSB-6426

CAT: 0013-GTR19277356-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277356-01Size:25 mg
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Description
PSB-6426 is the first potent and selective human nucleoside triphosphate diphosphohydrolase-2 inhibitor.
CAS Number
958459-33-1
Smiles
O[C@H]1[C@@H] (O[C@H] (C (NCC (NC2=CC=C (CP (OCC) (OCC) =O) C=C2) =O) =O) [C@H]1O) N3C (=O) NC (=O) C=C3
Molecular Formula
C22H29N4O10P
Molecular Weight
540.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Psb-6426
CAS Number958459-33-1
PubChem CID24949079
IUPAC Name(2S,3S,4R,5R)-N-[2-[4-(diethoxyphosphorylmethyl)anilino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
Molecular FormulaC22H29N4O10P
Molecular Weight540.5
XLogP-1.6
Topological Polar Surface Area193
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity928
SMILES
CCOP(=O)(CC1=CC=C(C=C1)NC(=O)CNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)OCC
InChI
InChI=1S/C22H29N4O10P/c1-3-34-37(33,35-4-2)12-13-5-7-14(8-6-13)24-16(28)11-23-20(31)19-17(29)18(30)21(36-19)26-10-9-15(27)25-22(26)32/h5-10,17-19,21,29-30H,3-4,11-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27,32)/t17-,18+,19-,21+/m0/s1
InChIKey
AEVBPXDFDKBGLT-YOUFYPILSA-N
Chemical Structure
2D Structure
2D structure of Psb-6426
CAS: 958459-33-1
CID: 24949079
Formula: C22H29N4O10P
MW: 540.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.5
XLogP3-1.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass540.16213013
Monoisotopic Mass540.16213013
Topological Polar Surface Area193 Ų
Heavy Atom Count37
Formal Charge0
Complexity928
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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