71171259 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 39 16 8 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 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 14 21 10 13 11 29 12 30 18 39 10 15 17 16 17 15 20 32 19 20 11 22 12 23 13 24 14 25 26 27 16 18 28 19 31 33 34 35 36 37 38 1 1 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 2 1 1 1 1 1 1 1 1 1 1 10 2 6 11 22 3 1 11 3 12 10 23 2 1 12 4 11 13 24 3 1 13 2 12 14 25 3 1 18 5 16 19 31 3 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 39 8.1075 6.3888 3.8483 5.1213 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 8.9146 5.8786 4.565 5.8704 6.9389 6.7452 7.5376 6.3404 3.5366 5.5347 2.9782 3.5381 2.4415 1.8346 2.0404 8.5485 9.415 9.2806 3.1894 -2.127 -0.9404 -1.4321 -3.1963 3.2344 0.3238 1.9333 0.0137 1.1442 -0.6282 -1.4353 -2.2463 -1.9404 -2.5308 0.6333 1.6332 1.1256 2.2606 2.043 0.2411 -2.7174 -0.1913 -1.9868 -2.6861 -1.6607 -2.96 -3.0459 1.1225 -1.968 -3.6584 2.7012 -0.5915 2.663 2.184 -0.2417 -3.2178 -3.0835 -2.217 3.6584 8 8 8 8 3 6 3 3 8 3 6 6 7 7 10 11 12 13 15 18 15 17 16 17 6 3 4 14 16 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E073B800400000000000000000000000000162400000000000000400000000818000001E0410080000081CE5D60687B017CC1608A0010661640400802D3110B0015080385808837C0260C8011E40000F0002D35020B000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-[(methylthio)methyl]oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-2-(8-hydroxy-7,8-dihydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-2-(methylsulfanylmethyl)-5-(8-oxidanyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-[(methylthio)methyl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6?,7?,9?,10-,12?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLPPCUVJNCMYFD-PGNLQVOXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.10487624 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H18N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCC1C(C(C(O1)N2C=NC3=C2NC=NCC3O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCC1C([C@@H](C(O1)N2C=NC3=C2NC=NCC3O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.10487624 21 5 1 4 0 0 0 0 1 -1