68938071 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 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 4 21 10 13 12 30 14 18 36 10 15 17 16 17 15 20 32 19 20 11 22 12 23 24 13 25 14 26 27 28 16 18 29 19 31 33 34 35 37 38 39 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 1 2 1 1 1 1 1 1 1 1 1 1 10 2 6 11 22 1 1 12 3 11 13 25 1 1 13 2 12 14 26 1 1 18 5 16 19 31 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 39 8.9146 6.3888 5.1213 8.1075 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 9.8294 5.8786 4.3889 4.3862 5.8704 6.9389 6.7452 7.5376 6.3404 5.5347 2.9782 3.5381 2.4415 1.8346 2.0404 3.1894 10.0798 10.3967 9.5791 -2.7174 -0.9404 -3.1963 -2.127 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 -2.3137 -0.1913 -1.019 -1.8487 -2.6861 -1.6607 -2.96 -3.0459 1.1225 -3.6584 2.7012 -0.5915 2.663 2.184 -0.2417 3.6584 -2.8809 -2.0633 -1.7464 8 8 8 8 6 5 6 8 5 6 6 7 7 10 12 13 15 18 15 17 16 17 6 3 14 16 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 388 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B800400000000000000000000000000162400000000000000400000000818000001E0410080000081CE1960687B017CC1602A0010661640400802D3110A0015080385808837C0240C8011E40000F0002D35020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(methylsulfanyloxymethyl)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 methanesulfenic acid [(2R,3S,5R)-3-hydroxy-5-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-2-oxolanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>R</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-4-hydroxy-5-(methylsulfanyloxymethyl)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,4S,5R)-4-hydroxy-5-(methylsulfanyloxymethyl)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,4S,5R)-5-(methylsulfanyloxymethyl)-4-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,4S,5R)-4-hydroxy-5-[(methylthio)oxymethyl]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/C12H18N4O4S/c1-21-19-4-9-7(17)2-10(20-9)16-6-15-11-8(18)3-13-5-14-12(11)16/h5-10,17-18H,2-4H2,1H3,(H,13,14)/t7-,8+,9+,10+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTRUATAYWYHATE-SGIHWFKDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.7 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 CSOCC1C(CC(O1)N2C=NC3=C2NC=NCC3O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSOC[C@@H]1[C@H](C[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 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.10487624 21 4 4 0 0 0 0 0 1 -1