Bis(tBuSATE)ddAMP

HCID 477291

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Basic information

CAS: 165458-71-9
Standard SMILES: CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIKey: LXYNKMTUKHOPPK-DLBZAZTESA-N
Molecular formula: C24H38N5O7PS2
Average molar mass: 603.7 g/mol
Monoisotopic mass: 603.19502791

Names & identifiers

Preferred name: Bis(tBuSATE)ddAMP
IUPAC: S-[2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

Names & synonyms

Bis(tBuSATE)ddAMPUA482165458-71-95'-Adenylic acid, 2',3'-dideoxy-, bis(2-((2,2-dimethyl-1-oxopropyl)thio)ethyl) ester5'-Adenylic acid, 2',3'-dideoxy-, bis[2-[(2,2-dimethyl-1-oxopropyl)thio]ethyl] esterDTXSID50167955S,S'-(((((2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)phosphoryl)bis(oxyethane-2,1-diyl)) bis(2,2-dimethylpropanethioate)S,S'-[({[(2S,5R)-5-(6-Amino-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphoryl)bis(oxyethane-2,1-diyl)] bis(2,2-dimethylpropanethioate)S-[2-[[(2S,5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

Database identifiers

CAS: 165458-71-9
PubChem CID: 477291
DTXSID: DTXSID50167955

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 208 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 13
Rotatable bonds: 16
Heavy atoms: 39
Formal charge: 0
Complexity: 850

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