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2'-Deoxy-2'-fluoroadenosine-5'-monophosphate

CAT: 0926-ND145452Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ND145452Size:10 mg
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CAS Number
68245-91-0
Synonyms
2'- Deoxy- 2'- fluoro-5'- adenylic acid
Smiles
C1=NC (=C2C (=N1) N (C=N2) [C@H]3[C@@H] ([C@@H] ([C@H] (O3) COP (=O) (O) O) O) F) N
Molecular Formula
C10H13FN5O6P
Molecular Weight
349.21 g/mol
Controlled
No

Chemical Information

2'-Deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
CAS Number68245-91-0
PubChem CID125691
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Molecular FormulaC10H13FN5O6P
Molecular Weight349.21
XLogP-2.5
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity485
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N
InChI
InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1
InChIKey
WMEBOUQKZKATDW-QYYRPYCUSA-N
Chemical Structure
2D Structure
2D structure of 2'-Deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
CAS: 68245-91-0
CID: 125691
Formula: C10H13FN5O6P
MW: 349.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.21
XLogP3-2.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass349.05874831
Monoisotopic Mass349.05874831
Topological Polar Surface Area166 Ų
Heavy Atom Count23
Formal Charge0
Complexity485
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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