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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...
View on PubChemRaw 3D data
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

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