(2R,3S,5R)-5-[4-azanyl-3-[2-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-oxidanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

Systemtic Name: (2R,3S,5R)-5-[4-azanyl-3-[2-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-oxidanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol Openeye Name: (2R,3S,5R)-5-[4-amino-3-[2-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)tetrahydrofuran-3-ol CAS Name: (2R,3S,5R)-5-[4-amino-3-[2-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]-1-pyrazolo[3,4-d]pyrimidinyl]-2-(hydroxymethyl)-3-oxolanol IUPAC Name: (2R,3S,5R)-5-[4-amino-3-[2-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol Traditional Name: (2R,3S,5R)-5-[4-amino-3-[2-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylol-tetrahydrofuran-3-ol Formula: C31H37N5O5 MolecularWeight: 559.65598

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2(C#CC4=NN(C5=C4C(=NC=N5)N)C6CC(C(O6)CO)O)O)CCC7=C3C=CC(=C7)OC

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CC4=NN(C5=C4C(=NC=N5)N)[C@H]6C[C@@H]([C@H](O6)CO)O)O)CCC7=C3C=CC(=C7)OC

InChI

InChI=1S/C31H37N5O5/c1-30-10-7-20-19-6-4-18(40-2)13-17(19)3-5-21(20)22(30)8-11-31(30,39)12-9-23-27-28(32)33-16-34-29(27)36(35-23)26-14-24(38)25(15-37)41-26/h4,6,13,16,20-22,24-26,37-39H,3,5,7-8,10-11,14-15H2,1-2H3,(H2,32,33,34)/t20-,21-,22+,24+,25-,26-,30+,31-/m1/s1