67375220 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 32 33 33 34 34 35 35 36 36 37 38 17 23 18 24 19 55 20 56 25 65 26 66 33 69 34 70 17 27 31 18 28 32 29 31 30 32 27 37 59 28 38 60 35 37 36 38 21 39 22 40 21 23 41 22 24 42 43 44 45 46 25 47 26 48 49 50 51 52 29 30 33 34 53 54 35 57 36 58 61 62 63 64 67 68 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 9 21 39 1 1 18 2 10 22 40 1 1 19 3 21 23 41 1 1 20 4 22 24 42 1 1 23 1 19 25 47 1 1 24 2 20 26 48 1 1 33 7 29 35 57 1 1 34 8 30 36 58 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 4.5542 4.5542 3.2867 3.2867 6.2729 6.2729 1.8072 1.8072 3.2982 3.2982 3.3062 3.3062 1.5686 1.5686 0.1654 0.1654 3.6041 3.6041 3.5988 3.5988 3.0137 3.0137 4.5509 4.5509 5.358 5.358 2.3535 2.3535 2.3585 2.3585 3.8858 3.8858 1.5798 1.5798 0.6038 0.6038 0.5948 0.5948 4.044 4.044 2.9862 4.0358 2.5543 2.5516 2.5543 2.5516 5.1043 5.1042 4.9106 5.703 4.9106 5.703 4.5058 4.5058 3.7001 3.7001 2.166 1.1436 1.7035 1.7035 0.6069 0 0.6069 0 6.7733 6.7733 0.2058 0.2058 1.3548 1.3548 12.0326 2.7181 9.7767 0.4621 10.846 1.5314 16.2074 6.8928 13.2968 3.9822 14.9062 5.5917 12.9867 3.6721 14.1172 4.8026 12.3447 3.0302 10.7267 1.4121 11.5376 2.2231 11.0326 1.7181 10.4422 1.1276 13.6062 4.2917 14.6062 5.2917 14.0986 4.784 15.2336 5.919 15.0159 5.7014 13.214 3.8995 12.7817 3.4672 10.6317 0.9723 11.954 11.1243 2.6394 1.8097 11.3123 1.9977 10.013 9.9271 0.6984 0.6125 14.0955 4.781 9.3146 0 15.4355 6.3596 12.3815 3.067 15.6359 15.1569 6.3214 5.8424 10.4799 1.1654 12.7312 3.4167 16.6314 7.3168 8 8 8 8 8 8 8 8 6 6 5 5 6 6 8 8 5 5 9 9 10 10 11 11 12 12 17 18 19 20 23 24 27 28 33 34 27 31 28 32 29 31 30 32 9 10 3 4 25 26 29 30 7 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371F07BFC00000000000000000000000000000162C4890000000000040800000081E000001E0010080000081CE1960605B017CC1600A0010661640400802D3110A0015080385808837C0240C8011E40000F0002D35020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R)-3-[(2R,4S,5R)-4-hydroxy-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,4S,5R)-4-hydroxy-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>,4<I>S</I>,5<I>R</I>)-4-hydroxy-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,4S,5R)-4-hydroxy-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,4S,5R)-5-(hydroxymethyl)-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-methylol-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/2C11H16N4O4/c2*16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h2*4-9,16-18H,1-3H2,(H,12,13)/t2*6-,7+,8+,9+/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RMYDVQYPESNSLX-TYIXXHQUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.23431001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H32N8O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O.C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 224 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.23431001 38 8 8 0 0 0 0 0 2 -1