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2' 2' -cGAMP (sodium salt)

CAT: 0607-B8760-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-B8760-1Size:1 mg
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Description
STING Ligand
CAS Number
1465774-27-9
Product Name Alternative
sodium (1R,6R,8R,9R,14R,16R)-8-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-16-(6-amino-9H-purin-9-yl)-17,18-dihydroxy-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.16,9]octadecane-3,11-bis(olate) 3,11-dioxide
Purity
0.98
Solubility
Soluble in DMSO
Smiles
NC1=NC(C2=C(N1)N(C=N2)[C@@H]3O[C@@](C(O)[C@]3(OP(OC[C@]4([H])C(O)[C@@]([C@H](N5C=NC6=C(N)N=CN=C65)O4)([H])OP7([O-])=O)([O-])=O)[H])(CO7)[H])=O.[Na+].[Na+]
Molecular Formula
C20H22N10Na2O13P2
Molecular Weight
718.38
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

2'2'-cGAMP (sodium salt)
CAS Number1465774-27-9
PubChem CID163335213
IUPAC Namedisodium;2-amino-9-[(1R,6R,8R,9R,14R,16R)-16-(6-aminopurin-9-yl)-17,18-dihydroxy-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3lambda5,11lambda5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
Molecular FormulaC20H22N10Na2O13P2
Molecular Weight718.4
Topological Polar Surface Area331
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count2
Heavy Atom Count47
Formal Charge0
Complexity1290
SMILES
C1[C@@H]2C([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5C([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O1)[O-])O)[O-])O.[Na+].[Na+]
InChI
InChI=1S/C20H24N10O13P2.2Na/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33;;/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33);;/q;2*+1/p-2/t6-,7-,10?,11?,12-,13-,18-,19-;;/m1../s1
InChIKey
SCPBVQDKYSCDAE-RENITANYSA-L
Chemical Structure
2D Structure
2D structure of 2'2'-cGAMP (sodium salt)
CAS: 1465774-27-9
CID: 163335213
Formula: C20H22N10Na2O13P2
MW: 718.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight718.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count2
Exact Mass718.06384335
Monoisotopic Mass718.06384335
Topological Polar Surface Area331 Ų
Heavy Atom Count47
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes