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N6-Succinyl Adenosine-13C4

CAT: 0572-TRC-S688827-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S688827-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1923744-27-7
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[13C@@H]([13CH2][13C](=O)O)[13C](=O)O)ncnc23
Molecular Formula
13C4 C10 H17 N5 O8
Molecular Weight
387.284
InChI
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1/i1+1,5+1,7+1,14+1
Additionnal Information
IUPAC name: (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino](1,2,3,4-13C4)butanedioic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N6-Succinyl Adenosine-13C4
CAS Number1923744-27-7
PubChem CID169446572
IUPAC Name(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino](1,2,3,4-13C4)butanedioic acid
Molecular FormulaC14H17N5O8
Molecular Weight387.28
XLogP-0.7
Topological Polar Surface Area200
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity568
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N[13C@@H]([13CH2][13C](=O)O)[13C](=O)O
InChI
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1/i1+1,5+1,7+1,14+1
InChIKey
VKGZCEJTCKHMRL-UFMSXCSNSA-N
Chemical Structure
2D Structure
2D structure of N6-Succinyl Adenosine-13C4
CAS: 1923744-27-7
CID: 169446572
Formula: C14H17N5O8
MW: 387.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.28
XLogP3-0.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass387.12113186
Monoisotopic Mass387.12113186
Topological Polar Surface Area200 Ų
Heavy Atom Count27
Formal Charge0
Complexity568
Isotope Atom Count4
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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