67567465 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 8 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 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 10 13 11 28 12 29 14 34 18 36 10 15 17 16 17 15 20 31 19 20 11 21 12 22 13 23 14 24 25 26 16 18 27 19 30 32 33 35 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 10 1 6 11 21 1 1 11 2 10 12 22 3 1 12 3 11 13 23 3 1 13 1 12 14 24 1 1 18 5 16 19 30 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 36 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 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 8.6079 2.0404 3.1894 -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 -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 -2.4931 -0.2417 3.6584 8 8 8 8 6 3 3 6 8 3 6 6 7 7 10 11 12 13 15 18 15 17 16 17 6 2 3 14 16 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 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 5 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 00000371E073B800000000000000000000000000000162400000000000000400000000818000001E0010080000081CE1960605B017CC1600A0010661640400802D3110A0015080385808837C0240C8011E40000F0002D35020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,5<I>R</I>)-2-(8-hydroxy-7,8-dihydro-4<I>H</I>-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-(hydroxymethyl)-5-(8-oxidanyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5?,6-,8?,9?,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOOVTUPUBVHMPG-ISXFIWGYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.11206962 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C2=C(NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C2=C(NC=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.11206962 20 5 2 3 0 0 0 0 1 -1