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NITD-203

CAT: 0804-HY-18223Size: 1 EachDry Ice: NoHazardous: No
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Description
NITD-203 is a RdRp domain inhibitor. NITD 203 induces inhibition of the four DENV serotypes, as well as of YFV and WNV[1].
CAS Number
1207518-71-5
UNSPSC
12352005
Target
Dengue Virus
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
O[C@]1(C#C)[C@H](OC(C(C)C)=O)[C@@H](COC(C(C)C)=O)O[C@H]1N2C=C(C(N)=O)C3=C2N=CN=C3N
Molecular Formula
C22H27N5O7
Molecular Weight
473.48
References & Citations
[1]García LL, et al. Inhibitors compounds of the flavivirus replication process. Virol J. 2017 May 15;14 (1) :95.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3',5'-O-Diisobutyryl-2'-C-acetylene-7-deaza-7-carbamoyl-adenosine
CAS Number1207518-71-5
PubChem CID44633774
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-5-carbamoylpyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
Molecular FormulaC22H27N5O7
Molecular Weight473.5
XLogP0.1
Topological Polar Surface Area182
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity858
SMILES
CC(C)C(=O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=C(C3=C(N=CN=C32)N)C(=O)N)(C#C)O)OC(=O)C(C)C
InChI
InChI=1S/C22H27N5O7/c1-6-22(31)15(34-20(30)11(4)5)13(8-32-19(29)10(2)3)33-21(22)27-7-12(17(24)28)14-16(23)25-9-26-18(14)27/h1,7,9-11,13,15,21,31H,8H2,2-5H3,(H2,24,28)(H2,23,25,26)/t13-,15-,21-,22-/m1/s1
InChIKey
XEXIBCFENAZVIS-RHKYQUECSA-N
Chemical Structure
2D Structure
2D structure of 3',5'-O-Diisobutyryl-2'-C-acetylene-7-deaza-7-carbamoyl-adenosine
CAS: 1207518-71-5
CID: 44633774
Formula: C22H27N5O7
MW: 473.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.5
XLogP30.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass473.19104822
Monoisotopic Mass473.19104822
Topological Polar Surface Area182 Ų
Heavy Atom Count34
Formal Charge0
Complexity858
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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