(2R,3S,5R)-5-[2-[(4-butylphenyl)amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol hydrate

Systemtic Name: (2R,3S,5R)-5-[2-[(4-butylphenyl)amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol hydrate Openeye Name: (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)tetrahydrofuran-3-ol hydrate CAS Name: (2R,3S,5R)-5-[2-(4-butylanilino)-9-purinyl]-2-(hydroxymethyl)-3-oxolanol hydrate IUPAC Name: (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol hydrate Traditional Name: (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-methylol-tetrahydrofuran-3-ol hydrate Formula: C20H27N5O4 MolecularWeight: 401.45948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C=N3)C4CC(C(O4)CO)O.O

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O.O

InChI

InChI=1S/C20H25N5O3.H2O/c1-2-3-4-13-5-7-14(8-6-13)23-20-21-10-15-19(24-20)25(12-22-15)18-9-16(27)17(11-26)28-18;/h5-8,10,12,16-18,26-27H,2-4,9,11H2,1H3,(H,21,23,24);1H2/t16-,17+,18+;/m0./s1