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7-Deaza-7-iodo-dATP

CAT: 0013-GTR19207536Size: 50 µLDry Ice: NoHazardous: No
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CAT#:0013-GTR19207536Size:50 µL
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Description
(7-Deaza-7-I-dATP)
CAS Number
214833-26-8
Product Name Alternative
(7-Deaza-7-I-dATP), 7-Deaza-7-iodo-2'-deoxyadenosine-5'-triphosphate, Sodium salt
Concentration
10 mM-11 mM
Purity
≥ 95% (HPLC)
Form
Solution in water; Color: colorless to slightly yellow; pH: 7.5 ± 0.5
Smiles
Ic1cn (c2ncnc (N) c12) [C@@H]1O[C@H] (COP (=O) (O) OP (=O) (O) OP (=O) (O) O) [C@@H] (O) C1
Molecular Formula
C11H16N4O12P3I
Molecular Weight
Theoretical MW: 616.09 g/mol (free acid) ; Detected MW: 615.90 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 283 nm, ε 8.5 L mmol-1 cm-1 (Tris-HCl, pH 7.5) .

Chemical Information

7-Deaza-7-iodo-dATP
CAS Number214833-26-8
PubChem CID101089267
IUPAC Name[[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC11H16IN4O12P3
Molecular Weight616.09
XLogP-3.6
Topological Polar Surface Area246
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity804
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C11H16IN4O12P3/c12-5-2-16(11-9(5)10(13)14-4-15-11)8-1-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4,6-8,17H,1,3H2,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKey
QGHKQKDZOODBFW-XLPZGREQSA-N
Chemical Structure
2D Structure
2D structure of 7-Deaza-7-iodo-dATP
CAS: 214833-26-8
CID: 101089267
Formula: C11H16IN4O12P3
MW: 616.09
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight616.09
XLogP3-3.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass615.90223
Monoisotopic Mass615.90223
Topological Polar Surface Area246 Ų
Heavy Atom Count31
Formal Charge0
Complexity804
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