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2-Chloroadenosine-2’,3’-acetonide

CAT: 0572-TRC-C363860-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C363860-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
24639-06-3
Hazard Statement
No Data Available
Smiles
CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n3cnc4c(N)nc(Cl)nc34
Molecular Formula
C13 H16 Cl N5 O4
Molecular Weight
341.75
InChI
InChI=1S/C13H16ClN5O4/c1-13(2)22-7-5(3-20)21-11(8(7)23-13)19-4-16-6-9(15)17-12(14)18-10(6)19/h4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/t5-,7-,8-,11-/m1/s1
Additionnal Information
IUPAC name: [(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

((3aR,4R,6R,6aR)-6-(6-amino-2-chloro-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol
CAS Number24639-06-3
PubChem CID14061175
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
Molecular FormulaC13H16ClN5O4
Molecular Weight341.75
XLogP0.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity472
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=C(N=C43)Cl)N)CO)C
InChI
InChI=1S/C13H16ClN5O4/c1-13(2)22-7-5(3-20)21-11(8(7)23-13)19-4-16-6-9(15)17-12(14)18-10(6)19/h4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/t5-,7-,8-,11-/m1/s1
InChIKey
AODJHWXFBKXJBT-IOSLPCCCSA-N
Chemical Structure
2D Structure
2D structure of ((3aR,4R,6R,6aR)-6-(6-amino-2-chloro-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol
CAS: 24639-06-3
CID: 14061175
Formula: C13H16ClN5O4
MW: 341.75
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.75
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass341.0890817
Monoisotopic Mass341.0890817
Topological Polar Surface Area118 Ų
Heavy Atom Count23
Formal Charge0
Complexity472
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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