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Etheno-dATP (ε-dATP)

CAT: 0013-GTR19207389Size: 50 µLDry Ice: NoHazardous: No
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CAT#:0013-GTR19207389Size:50 µL
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Description
(1, N6-Etheno-dATP)
CAS Number
81004-54-8
Product Name Alternative
(1, N6-Etheno-dATP), 1, N6-Etheno-2'-deoxyadenosine-5'-triphosphate, Sodium salt
Concentration
100 mM-110 mM
Purity
≥ 95% (HPLC)
Form
Solution in water; Color: colorless to slightly yellow; pH: 7.5 ± 0.5
Smiles
N1ccn2cnc3n ([C@H]4C[C@@H] ([C@H] (O4) COP (=O) (O) OP (=O) (O) OP (=O) (O) O) O) cnc3c12
Molecular Formula
C12H16N5O12P3
Molecular Weight
Theoretical MW: 515.20 g/mol (free acid) ; Detected MW: 515.00 g/mol (free acid)
Storage Conditions
Store at -20 °C. Short term exposure (up to 1 week cumulative) to ambient temperature possible
Notes
For research use only.
Applications Notes
Spectroscopic Propertie: λmax 275 nm, ε 6.0 L mmol-1 cm-1 (Tris-HCl, pH 7.5), λexc 300 nm, λem 415 nm.

Chemical Information

1,N(6)-Etheno-2'-deoxyadenosine 5'-triphosphate
CAS Number81004-54-8
PubChem CID3036816
IUPAC Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Molecular FormulaC12H16N5O12P3
Molecular Weight515.20
XLogP-3.5
Topological Polar Surface Area237
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity846
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN4C3=NC=C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C12H16N5O12P3/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-9,18H,3-4H2,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9+/m0/s1
InChIKey
OLJFCGDEGHURMU-DJLDLDEBSA-N
Chemical Structure
2D Structure
2D structure of 1,N(6)-Etheno-2'-deoxyadenosine 5'-triphosphate
CAS: 81004-54-8
CID: 3036816
Formula: C12H16N5O12P3
MW: 515.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.20
XLogP3-3.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass515.00083196
Monoisotopic Mass515.00083196
Topological Polar Surface Area237 Ų
Heavy Atom Count32
Formal Charge0
Complexity846
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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