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2-Fluoroadenosine 5'-triphosphate sodium

CAT: 0926-NF77069-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-NF77069-01Size:1 mg
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CAS Number
1492-62-2
Synonyms
2-Fluoro-ATP sodium
Smiles
C1=NC2=C (N=C (N=C2N1[C@H]3[C@@H] ([C@@H] ([C@H] (O3) COP (=O) (O) OP (=O) (O) OP (=O) (O) O) O) O) F) N
Molecular Formula
C10H15FN5O13P3•Na3
Molecular Weight
594.12 g/mol
Controlled
No

Chemical Information

2-fluoro-ATP
CAS Number1492-62-2
PubChem CID160578
IUPAC Name[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC10H15FN5O13P3
Molecular Weight525.17
XLogP-5.3
Topological Polar Surface Area279
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity836
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F)N
InChI
InChI=1S/C10H15FN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey
PIOKUWLZUXUBCO-UUOKFMHZSA-N
Chemical Structure
2D Structure
2D structure of 2-fluoro-ATP
CAS: 1492-62-2
CID: 160578
Formula: C10H15FN5O13P3
MW: 525.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.17
XLogP3-5.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count8
Exact Mass524.98632471
Monoisotopic Mass524.98632471
Topological Polar Surface Area279 Ų
Heavy Atom Count32
Formal Charge0
Complexity836
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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