69896999 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 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 6 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 10 26 12 27 13 28 15 29 11 14 23 7 8 30 16 9 16 11 12 17 15 18 13 19 14 20 21 22 24 25 31 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 1 10 1 12 11 17 2 1 11 5 10 15 18 1 1 12 2 10 13 19 1 1 13 3 14 12 20 2 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 4.001 2.269 0.5369 4.001 2.269 2.3335 1.5245 3.1425 2.8335 3.135 3.135 2.269 1.403 1.403 4.001 1.8335 3.135 3.135 1.732 1.403 0.7924 1.1909 2.269 4.6116 4.2131 4.001 1.732 0 4.538 2.3335 1.4691 3.31 4.31 3.31 0.31 1.31 7.24 7.8278 7.8278 8.7788 2.81 1.81 3.31 2.81 1.81 1.31 8.7788 3.43 1.19 3.62 3.43 1.9177 1.2274 0.69 1.2023 1.8926 3.93 4.62 3 0 6.62 9.2804 8 8 8 8 8 6 5 5 6 6 6 7 8 9 10 11 12 13 7 8 16 9 16 1 15 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C063B8000000000000000000000000000001600000002C0000000000000000018000001E0018080000083CE18006051006C20200220000012000000002008000042080080000031002008000044000071000910001F060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-tetrazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-tetrazole 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>R</I>,5<I>S</I>)-2-(hydroxymethyl)piperidine-3,4,5-triol;2<I>H</I>-tetrazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-tetrazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-1,2,3,4-tetrazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-methylolpiperidine-3,4,5-triol;2H-tetrazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C6H13NO4.CH2N4/c8-2-3-5(10)6(11)4(9)1-7-3;1-2-4-5-3-1/h3-11H,1-2H2;1H,(H,2,3,4,5)/t3-,4+,5-,6-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYJCDFQGXOUUBT-VFQQELCFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.11240398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H15N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 233.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(C(C(N1)CO)O)O)O.C1=NNN=N1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O.C1=NNN=N1 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 2021.05.07 233.11240398 16 4 4 0 0 0 0 0 2 -1