68944665 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 40 41 42 43 44 45 46 16 8 8 8 8 8 7 7 7 7 6 6 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 5 22 11 14 12 32 13 33 15 19 39 11 16 18 17 18 16 21 35 20 21 12 25 13 26 14 27 15 28 29 30 17 19 31 20 34 36 37 38 23 40 41 24 42 43 44 45 46 1 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 1 1 1 1 1 1 11 2 7 12 25 1 1 12 3 11 13 26 1 1 13 4 12 14 27 1 1 14 2 13 15 28 3 1 19 6 17 20 34 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 40 41 42 43 44 45 46 8.9146 6.3888 3.8483 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 10.6365 11.5514 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 3.1894 10.2768 9.4844 10.1892 10.9816 11.8017 12.1186 11.3011 -2.7174 -0.9404 -1.4321 -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 -2.9041 -2.5003 -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 3.6584 -1.8844 -1.7985 -3.3333 -3.4192 -3.0675 -2.25 -1.9331 8 8 8 8 6 5 5 3 8 5 7 7 8 8 11 12 13 14 16 19 16 18 17 18 7 3 4 15 17 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B800400000000000000000000000000162400000000000000400000000818000001E0410080000081CE5D60687B017CC1602A0010661640400802D3110A0015080385808837C0240C8011E40000F0002D35020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(propylsulfanyloxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-propanesulfenic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>)-2-[(8<I>R</I>)-8-hydroxy-7,8-dihydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(propylsulfanyloxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(propylsulfanyloxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-2-[(8R)-8-oxidanyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(propylsulfanyloxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(propylthio)oxymethyl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H22N4O5S/c1-2-3-24-22-5-9-11(20)12(21)14(23-9)18-7-17-10-8(19)4-15-6-16-13(10)18/h6-9,11-12,14,19-21H,2-5H2,1H3,(H,15,16)/t8-,9?,11-,12-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPIAKDDDVNALMB-KOOAPRSZSA-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 2021.05.07 358.13109099 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H22N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.42 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCSOCC1C(C(C(O1)N2C=NC3=C2NC=NCC3O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCSOCC1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC=NC[C@H]3O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.13109099 24 5 4 1 0 0 0 0 1 -1