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ATP-polyamine-biotin

CAT: 0804-HY-D0183-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-D0183-01Size:1 mg
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Description
ATP-polyamine-biotin, the first cell-permeable ATP analogue, is an efficient kinase cosubstrate. ATP-polyamine-biotin promotes biotin labeling of kinase substrates in live cells[1].
CAS Number
1800401-93-7
UNSPSC
12352200
Target
Biochemical Assay Reagents
Type
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ATP-polyamine-biotin.html
Purity
98.06
Solubility
H2O : 6 mg/mL (ultrasonic; warming)
Smiles
O=C(CCCC[C@@H]1SC[C@]([C@]1([H])N2)([H])NC2=O)NCCCN(C)CCCCN(C)CCCNP(O)(OP(O)(OP(O)(OC[C@@H]3[C@@H](O)[C@@H](O)[C@H](N4C(N=CN=C5N)=C5N=C4)O3)=O)=O)=O
Molecular Formula
C32H58N11O14P3S
Molecular Weight
945.85
References & Citations
[1]Fouda AE, et al. A Cell-Permeable ATP Analogue for Kinase-Catalyzed Biotinylation. Angew Chem Int Ed Engl. 2015 Aug 10;54 (33) :9618-21.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Biochemical Assay Reagents
Clinical Information
No Development Reported

Chemical Information

N-[3-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl-methylamino]butyl-methylamino]propyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
CAS Number1800401-93-7
PubChem CID118704767
IUPAC NameN-[3-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl-methylamino]butyl-methylamino]propyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
Molecular FormulaC32H58N11O14P3S
Molecular Weight945.9
XLogP-8.7
Topological Polar Surface Area373
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count27
Heavy Atom Count61
Formal Charge0
Complexity1590
SMILES
CN(CCCCN(C)CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)CCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
InChI
InChI=1S/C32H58N11O14P3S/c1-41(15-7-11-34-24(44)10-4-3-9-23-25-21(18-61-23)39-32(47)40-25)13-5-6-14-42(2)16-8-12-38-58(48,49)56-60(52,53)57-59(50,51)54-17-22-27(45)28(46)31(55-22)43-20-37-26-29(33)35-19-36-30(26)43/h19-23,25,27-28,31,45-46H,3-18H2,1-2H3,(H,34,44)(H,50,51)(H,52,53)(H2,33,35,36)(H2,38,48,49)(H2,39,40,47)/t21-,22+,23-,25-,27+,28+,31+/m0/s1
InChIKey
MODMQMYTNMWWCS-MCINONILSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl-methylamino]butyl-methylamino]propyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
CAS: 1800401-93-7
CID: 118704767
Formula: C32H58N11O14P3S
MW: 945.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight945.9
XLogP3-8.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count27
Exact Mass945.30982773
Monoisotopic Mass945.30982773
Topological Polar Surface Area373 Ų
Heavy Atom Count61
Formal Charge0
Complexity1590
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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