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Rp-8-Br-cGMPS

CAT: 0572-TRC-R700928-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R700928-25MGSize:25 mg
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CAS Number
208445-06-1
Synonyms
Guanosine, 8-bromo-, cyclic 3',5'-[(R)-(hydrogen phosphorothioate)], monosodium salt
Hazard Statement
No Data Available
Smiles
BrC1=NC(C(N=C(N2)N)=O)=C2N1[C@H]3[C@@H]([C@@]4([H])[C@](COP([O-])(O4)=S)([H])O3)O.[Na+]
Molecular Formula
C10H10BrN5NaO6PS
Molecular Weight
462.15
InChI
InChI=1S/C10H11BrN5O6PS.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(21-8)1-20-23(19,24)22-5;/h2,4-5,8,17H,1H2,(H,19,24)(H3,12,14,15,18);/q;+1/p-1/t2-,4-,5-,8-,23?;/m1./s1
Additionnal Information
IUPAC name: sodium (4aR,6R,7R,7aS)-6-(2-amino-8-bromo-6-oxo-3,6-dihydro-9H-purin-9-yl)-7-hydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate 2-sulfide
Shipping Conditions
Room Temperature

Chemical Information

Rp-8-bromo-Cyclic GMPS (sodium salt)
CAS Number208445-06-1
PubChem CID136240563
IUPAC Namesodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-1H-purin-6-one
Molecular FormulaC10H10BrN5NaO6PS
Molecular Weight462.15
Topological Polar Surface Area188
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity661
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=S)(O1)[O-].[Na+]
InChI
InChI=1S/C10H11BrN5O6PS.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(21-8)1-20-23(19,24)22-5;/h2,4-5,8,17H,1H2,(H,19,24)(H3,12,14,15,18);/q;+1/p-1/t2-,4-,5-,8-,23?;/m1./s1
InChIKey
CHTSSROWUAICIL-HUSULMCLSA-M
Chemical Structure
2D Structure
2D structure of Rp-8-bromo-Cyclic GMPS (sodium salt)
CAS: 208445-06-1
CID: 136240563
Formula: C10H10BrN5NaO6PS
MW: 462.15
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight462.15
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass460.91705
Monoisotopic Mass460.91705
Topological Polar Surface Area188 Ų
Heavy Atom Count25
Formal Charge0
Complexity661
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes