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CDN-A

CAT: 0931-T74693-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74693-01Size:5 mg
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CAS Number
2586047-09-6
Target
Others, STING
Related Pathways
Immunology/Inflammation, Others
Bioactivity
CDN-A, a cyclic di-nucleotide, serves as a precursor for synthesizing antibody-drug conjugates (ADC) and acts as a potent stimulator of both innate and adaptive immune responses. In humans, these cyclic di-nucleotides, produced endogenously in response to foreign DNA or by bacterial pathogens, activate the innate immune system by inducing the expression of interferon genes [1] [2] [3].
Smiles
[H][C@@]12COP(O)(=O)O[C@@]3([H])[C@@H](O)[C@@H](O[C@]3([H])COP(O)(=O)O[C@]([H])(C1CCN)[C@@H](O2)n1cnc2c1[nH]c(N)nc2=O)n1cnc2c(N)ncnc12
Molecular Formula
C22H29N11O12P2
Molecular Weight
701.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-amino-9-[(1R,6R,8R,9R,10S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CAS Number2586047-09-6
PubChem CID176418835
IUPAC Name2-amino-9-[(1R,6R,8R,9R,10S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
Molecular FormulaC22H29N11O12P2
Molecular Weight701.5
XLogP-7.9
Topological Polar Surface Area331
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1340
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5C([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O1)O)CCN)O
InChI
InChI=1S/C22H29N11O12P2/c23-2-1-8-9-3-40-47(38,39)45-15-10(43-20(13(15)34)32-6-28-11-16(24)26-5-27-17(11)32)4-41-46(36,37)44-14(8)21(42-9)33-7-29-12-18(33)30-22(25)31-19(12)35/h5-10,13-15,20-21,34H,1-4,23H2,(H,36,37)(H,38,39)(H2,24,26,27)(H3,25,30,31,35)/t8?,9-,10-,13-,14-,15-,20-,21-/m1/s1
InChIKey
VVKJTFLHLZDCHG-QXBAVTJVSA-N
Chemical Structure
2D Structure
2D structure of 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R)-18-(2-aminoethyl)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CAS: 2586047-09-6
CID: 176418835
Formula: C22H29N11O12P2
MW: 701.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight701.5
XLogP3-7.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count4
Exact Mass701.14723940
Monoisotopic Mass701.14723940
Topological Polar Surface Area331 Ų
Heavy Atom Count47
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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