68941123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 20 13 20 9 12 10 29 17 35 9 14 16 15 16 14 19 31 18 19 10 21 11 22 12 23 24 13 25 26 27 15 17 28 18 30 32 33 34 36 37 38 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 9 2 5 10 21 1 1 10 3 9 11 22 1 1 12 2 11 13 25 1 1 17 4 15 18 30 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7.0848 6.3888 3.8483 3.6418 5.1328 5.1408 3.4032 2 5.4387 4.8483 5.4335 6.3855 7.1926 4.1881 4.1931 5.7204 3.4144 2.4384 2.4294 7.892 5.8786 4.565 4.8955 5.6838 6.9389 7.788 7.4662 6.3404 3.5366 4.0006 3.5381 2.4415 1.8346 2.0404 3.1894 7.5259 8.3924 8.258 -3.2965 -0.7119 -1.2036 3.4629 0.5523 2.1617 0.2422 1.3727 -0.3998 -1.2069 -2.0178 -1.7119 -2.3023 0.8617 1.8617 1.3541 2.4891 2.2715 0.4695 -3.8869 0.0372 -1.7584 -2.326 -2.585 -1.4322 -2.4751 -1.7459 1.351 -1.7395 2.691 -0.363 2.8914 2.4124 -0.0133 3.8869 -4.3873 -4.2529 -3.3865 8 8 8 8 6 5 6 8 5 5 5 6 6 9 10 12 14 17 14 16 15 16 5 3 13 15 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B000400000000000000000000000000162400000000000000400000000818000001E0410080000081CE5D60687B017CC1608A0010661640400802D3110B0015080385808837C0260C8011E40000F0002D35020B000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,3R,5S)-3-hydroxy-5-(methylsulfanylmethyl)tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,3R,5S)-3-hydroxy-5-[(methylthio)methyl]-2-oxolanyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>R</I>)-3-[(2<I>R</I>,3<I>R</I>,5<I>S</I>)-3-hydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepin-8-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,3R,5S)-3-hydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,3R,5S)-5-(methylsulfanylmethyl)-3-oxidanyl-oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,3R,5S)-3-hydroxy-5-[(methylthio)methyl]tetrahydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H18N4O3S/c1-20-4-7-2-8(17)12(19-7)16-6-15-10-9(18)3-13-5-14-11(10)16/h5-9,12,17-18H,2-4H2,1H3,(H,13,14)/t7-,8+,9+,12+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NNOFPNHOHSKLNA-FNOROQBZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.10996162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H18N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCC1CC(C(O1)N2C=NC3=C2NC=NCC3O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC[C@@H]1C[C@H]([C@@H](O1)N2C=NC3=C2NC=NC[C@H]3O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.10996162 20 4 4 0 0 0 0 0 1 -1