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2-Chloroinosine

CAT: 0572-TRC-C367150-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C367150-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13276-43-2
Hazard Statement
Causes skin irritation
Smiles
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)Cl
Molecular Formula
C10 H11 Cl N4 O5
Molecular Weight
302.67
InChI
InChI=1S/C10H11ClN4O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,19)/t3-,5-,6-,9-/m1/s1
Additionnal Information
IUPAC name: 2-chloro-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Chloroinosine
CAS Number13276-43-2
PubChem CID135856077
IUPAC Name2-chloro-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Molecular FormulaC10H11ClN4O5
Molecular Weight302.67
XLogP-0.3
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity449
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)Cl
InChI
InChI=1S/C10H11ClN4O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,19)/t3-,5-,6-,9-/m1/s1
InChIKey
NDSPCQCIHGSYAS-UUOKFMHZSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloroinosine
CAS: 13276-43-2
CID: 135856077
Formula: C10H11ClN4O5
MW: 302.67
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.67
XLogP3-0.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass302.0417972
Monoisotopic Mass302.0417972
Topological Polar Surface Area129 Ų
Heavy Atom Count20
Formal Charge0
Complexity449
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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