ZA
[(2R,3S,4R,5R)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Molecular Identity
ZA
[(2R,3S,4R,5R)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID: 5326857
2D Structure
Properties
C40H53N13O19P2
Molecular Formula
1081.90
Molecular Weight
g/mol
1081.3056
Exact Mass
Da
-9.4
XLogP
Drug-like (Lipinski: < 5)
449
TPSA
May have limited oral absorption
10
H-Bond Donors
24
H-Bond Acceptors
2270
Complexity
SMILES
Canonical SMILES
SMILES: CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=CC(=NC5=O)N)COP(=O)(O)OC6C(OC(C6O)N7C=CC(=NC7=O)N)CO)NC(=O)C(CC8=CC=C(C=C8)OC)N)OIsomeric SMILES
SMILES: CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=NC7=O)N)CO)NC(=O)[C@H](CC8=CC=C(C=C8)OC)N)OSynonyms(2)
ZACHEMBL2368793
Data from PubChem (NCBI)
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Drug Network
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