[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone; [(2R,3S,4S,5R)-2,3,4-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate

Systemtic Name: [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone; [(2R,3S,4S,5R)-2,3,4-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate Openeye Name: [4-[(3R)-4-[(S)-(1-cyclopropylsulfonyl-4-piperidyl)-(3-fluorophenyl)methyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone; [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate CAS Name: [4-[(3R)-4-[(S)-(1-cyclopropylsulfonyl-4-piperidinyl)-(3-fluorophenyl)methyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]-(4,6-dimethyl-5-pyrimidinyl)methanone; [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name: [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone; [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate Traditional Name: [4-[(3R)-4-[(S)-(1-cyclopropylsulfonyl-4-piperidyl)-(3-fluorophenyl)methyl]-3-methyl-piperazino]-4-methyl-piperidino]-(4,6-dimethylpyrimidin-5-yl)methanone; [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate Formula: C39H61FN6O15P2S MolecularWeight: 966.943765

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(C2CCN(CC2)S(=O)(=O)C3CC3)C4=CC(=CC=C4)F)C5(CCN(CC5)C(=O)C6=C(N=CN=C6C)C)C.C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O

Isomeric SMILES

C[C@@H]1CN(CCN1[C@@H](C2CCN(CC2)S(=O)(=O)C3CC3)C4=CC(=CC=C4)F)C5(CCN(CC5)C(=O)C6=C(N=CN=C6C)C)C.C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O

InChI

InChI=1S/C33H47FN6O3S.C6H14O12P2/c1-23-21-38(33(4)12-16-37(17-13-33)32(41)30-24(2)35-22-36-25(30)3)18-19-40(23)31(27-6-5-7-28(34)20-27)26-10-14-39(15-11-26)44(42,43)29-8-9-29;7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h5-7,20,22-23,26,29,31H,8-19,21H2,1-4H3;3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t23-,31+;3-,4-,5+,6-/m11/s1