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2'- (2-Nitrobenzyl) -ATP

CAT: 0804-HY-171632Size: 1 EachDry Ice: NoHazardous: No
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Description
2'- (2-Nitrobenzyl) -ATP is an rATP analog. 2'- (2-Nitrobenzyl) -ATP acts as a transcription terminator, inhibiting further RNA chain elongation by T7 RNA polymerase[1].
CAS Number
870997-99-2
UNSPSC
12352005
Target
Biochemical Assay Reagents; DNA/RNA Synthesis
Related Pathways
Cell Cycle/DNA Damage; Others
Field of Research
Others
Smiles
NC1=NC=NC2=C1N=CN2[C@H]3[C@H](OCC4=C([N+]([O-])=O)C=CC=C4)[C@H](O)[C@@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)O3
Molecular Formula
C17H21N6O15P3
Molecular Weight
642.30
References & Citations
[1]Olaf P, et al. 2′-nitrobenzyl-modified ribonucleotides. US7759061B2. United States. 2005-06-02.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CAS Number870997-99-2
PubChem CID11686034
IUPAC Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC17H21N6O15P3
Molecular Weight642.3
XLogP-3.9
Topological Polar Surface Area314
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity1080
SMILES
C1=CC=C(C(=C1)CO[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H21N6O15P3/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(34-5-9-3-1-2-4-10(9)23(25)26)13(24)11(36-17)6-35-40(30,31)38-41(32,33)37-39(27,28)29/h1-4,7-8,11,13-14,17,24H,5-6H2,(H,30,31)(H,32,33)(H2,18,19,20)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKey
FYHSHAYLQPIWNE-LSCFUAHRSA-N
Chemical Structure
2D Structure
2D structure of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CAS: 870997-99-2
CID: 11686034
Formula: C17H21N6O15P3
MW: 642.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight642.3
XLogP3-3.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count11
Exact Mass642.02777498
Monoisotopic Mass642.02777498
Topological Polar Surface Area314 Ų
Heavy Atom Count41
Formal Charge0
Complexity1080
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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