2'-O-Acetyl Adenosine-5-Diphosphoribose
[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
Molecular Identity
2'-O-Acetyl Adenosine-5-Diphosphoribose
[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
PubChem CID: 447049
2D Structure
Properties
C17H25N5O15P2
Molecular Formula
601.40
Molecular Weight
g/mol
601.0822
Exact Mass
Da
-5.6
XLogP
Drug-like (Lipinski: < 5)
298
TPSA
May have limited oral absorption
7
H-Bond Donors
19
H-Bond Acceptors
983
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)OIsomeric SMILES
SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)OSynonyms(11)
2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE(((2R,3R,4R,5S)-4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl)methoxy)(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)phosphinic acid{[(2R,3R,4R,5S)-4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acidRefChem:80414OADSCHEMBL29370523DTXSID201344570DB03478PD059623NS00072820(2S,3R,4R,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydrofuran-3-yl acetate (non-preferred name)
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 2'-O-Acetyl Adenosine-5-Diphosphoribose
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