4739 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 8 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 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 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 9 1 5 10 20 3 1 11 2 10 12 23 3 1 12 1 11 13 24 3 1 17 4 15 18 28 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 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 5.8786 4.3889 4.3862 5.8704 6.9389 6.7452 7.5376 6.3404 2.9782 5.5347 3.5381 2.4415 1.8346 8.6079 2.0404 3.1894 -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 -0.1913 -1.019 -1.8487 -2.6861 -1.6607 -2.96 -3.0459 1.1225 2.7012 -3.6584 -0.5915 2.663 2.184 -2.4931 -0.2417 3.6584 8 8 8 8 3 3 3 8 3 5 5 6 6 9 11 12 14 17 14 16 15 16 5 2 13 15 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B800000000000000000000000000000162400000000000000400000000818000001E0010080000081CE1960605B017CC1600A0010661640400802D3110A0015080385808837C0240C8011E40000F0002D35020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[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 2021.10.14 3-[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 2021.10.14 3-[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 2021.10.14 3-[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 2021.10.14 3-[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 2021.10.14 3-(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 2021.10.14 InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FPVKHBSQESCIEP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.11715500 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H16N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.11715500 19 4 0 4 0 0 0 0 1 -1