68391361 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 8 8 8 7 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 8 11 13 33 16 34 8 12 15 14 15 12 18 29 17 18 9 19 10 20 21 11 22 23 13 24 14 25 26 16 27 17 28 30 31 32 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 8 1 4 9 19 1 1 11 1 10 13 24 1 1 16 3 14 17 28 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 6.3888 7.0848 3.6418 5.1328 5.1408 3.4032 2 5.4387 4.8483 5.4335 6.3855 4.1881 7.1926 4.1931 5.7204 3.4144 2.4384 2.4294 5.8786 4.3889 4.3862 4.8955 5.6838 6.9389 7.788 7.4662 6.3404 4.0006 3.5381 2.4415 1.8346 2.0404 7.5852 3.1894 -0.8241 -3.4086 3.3507 0.4401 2.0496 0.13 1.2605 -0.5119 -1.319 -2.13 -1.824 0.7496 -2.4145 1.7496 1.2419 2.3769 2.1593 0.3574 -0.075 -0.9027 -1.7324 -2.4382 -2.6972 -1.5444 -2.5873 -1.8581 1.2388 2.5788 -0.4752 2.7793 2.3002 -0.1254 -3.7747 3.7747 8 8 8 8 6 6 8 5 4 4 5 5 8 11 12 16 12 15 14 15 4 13 14 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B000000000000000000000000000000162400000000000000400000000818000001E0010080000081CE1960605B017CC1600A0010661640400802D3110A0015080385808837C0240C8011E40000E0002D35020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,5S)-5-(hydroxymethyl)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,5S)-5-(hydroxymethyl)-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>,5<I>S</I>)-5-(hydroxymethyl)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,5S)-5-(hydroxymethyl)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,5S)-5-(hydroxymethyl)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,5S)-5-methyloltetrahydrofuran-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/C11H16N4O3/c16-4-7-1-2-9(18-7)15-6-14-10-8(17)3-12-5-13-11(10)15/h5-9,16-17H,1-4H2,(H,12,13)/t7-,8+,9+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SJKNKTDYJCKONA-DJLDLDEBSA-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 2021.05.07 252.12224039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(OC1CO)N2C=NC3=C2NC=NCC3O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC[C@H]3O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.12224039 18 3 3 0 0 0 0 0 1 -1