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NU-3

CAT: 0013-GTR19274496-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274496-01Size:10 mg
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Description
NU-3 (Bisphosphocin NU-3) is a bisphosphonate compound and antibacterial agent. It can induce DNA condensation and cell wall deformation, making it useful for research into infections caused by Escherichia coli and Pseudomonas aeruginosa.
CAS Number
403717-06-6
Smiles
O=C1N ([C@@H]2O[C@H] (COP (OCCCC) (=O) O) [C@@H] (OP (OCCCC) (=O) O) C2) C=C (C) C (=O) N1
Molecular Formula
C18H32N2O11P2
Molecular Weight
514.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bisphosphocin Nu-3

Bisphosphocin Nu-3 is under investigation in clinical trial NCT02737722 (Topically Applied Bisphosphocin Nu-3 on Infected Diabetic Ulcers of Subjects With Type I or II Diabetes Mellitus).

CAS Number403717-06-6
PubChem CID10279357
IUPAC Name[(2R,3S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate
Molecular FormulaC18H32N2O11P2
Molecular Weight514.4
XLogP0.1
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count33
Formal Charge0
Complexity821
SMILES
CCCCOP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC
InChI
InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1
InChIKey
ZXQBUNYVGNOEBQ-ARFHVFGLSA-N
Chemical Structure
2D Structure
2D structure of Bisphosphocin Nu-3
CAS: 403717-06-6
CID: 10279357
Formula: C18H32N2O11P2
MW: 514.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.4
XLogP30.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass514.14813384
Monoisotopic Mass514.14813384
Topological Polar Surface Area170 Ų
Heavy Atom Count33
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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