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Bio-17-ATP

CAT: 0804-HY-D2258Size: 1 EachDry Ice: NoHazardous: No
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Description
Bio-17-ATP is a substrate that can be used for AMPylation assays[1].
CAS Number
687627-29-8
UNSPSC
12171500
Target
Fluorescent Dye
Type
Dye Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/bio-17-atp.html
Solubility
10 mM in DMSO
Smiles
O=C(N1)N[C@](CS2)([H])[C@@]1([H])[C@@H]2CCCCC(NCCCCCC(NCCCCCCNC(CNC3=C4C(N([C@H]5[C@H](O)[C@H](O)[C@@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)O5)C=N4)=NC=N3)=O)=O)=O
Molecular Formula
C34H57N10O17P3S
Molecular Weight
1002.86
References & Citations
[1]Wang D, et, al. A secreted effector with a dual role as a toxin and as a transcriptional factor. Nat Commun. 2022 Dec 16;13 (1) :7779.
Shipping Conditions
Room temperature
Scientific Category
Dye Reagents
Clinical Information
No Development Reported

Chemical Information

[[(2R,3S,4R,5R)-5-[6-[[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexylamino]-2-oxoethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CAS Number687627-29-8
PubChem CID172653028
IUPAC Name[[(2R,3S,4R,5R)-5-[6-[[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexylamino]-2-oxoethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC34H57N10O17P3S
Molecular Weight1002.9
XLogP-4.1
Topological Polar Surface Area419
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count29
Heavy Atom Count65
Formal Charge0
Complexity1750
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCCNC(=O)CNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)N2
InChI
InChI=1S/C34H57N10O17P3S/c45-24(11-4-3-9-14-36-25(46)12-6-5-10-23-27-21(18-65-23)42-34(50)43-27)35-13-7-1-2-8-15-37-26(47)16-38-31-28-32(40-19-39-31)44(20-41-28)33-30(49)29(48)22(59-33)17-58-63(54,55)61-64(56,57)60-62(51,52)53/h19-23,27,29-30,33,48-49H,1-18H2,(H,35,45)(H,36,46)(H,37,47)(H,54,55)(H,56,57)(H,38,39,40)(H2,42,43,50)(H2,51,52,53)/t21-,22+,23-,27-,29+,30+,33+/m0/s1
InChIKey
HUTAKJSSFNPMFH-BGZWCOPSSA-N
Chemical Structure
2D Structure
2D structure of [[(2R,3S,4R,5R)-5-[6-[[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexylamino]-2-oxoethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CAS: 687627-29-8
CID: 172653028
Formula: C34H57N10O17P3S
MW: 1002.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1002.9
XLogP3-4.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count29
Exact Mass1002.28367255
Monoisotopic Mass1002.28367255
Topological Polar Surface Area419 Ų
Heavy Atom Count65
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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