71312898 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 16 11 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 32 2 33 2 34 2 2 1 9 -1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 7 9 10 11 9 16 17 13 29 15 30 17 31 18 19 14 19 28 14 15 21 17 22 16 23 18 24 25 26 27 20 32 33 34 1 1 2 2 7 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 4 15 14 21 2 1 14 12 17 13 22 2 1 15 5 13 16 23 1 1 16 3 15 18 24 1 1 17 3 6 14 25 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 2.866 2 5.4641 5.4641 3.732 7.1962 3.732 8.0622 2 3.366 2.366 7.1962 5.4641 6.3301 4.5981 4.5981 6.3301 3.732 8.0622 8.9282 6.001 6.8671 4.5981 4.5981 6.3301 3.1215 3.52 7.1962 4.9272 3.1951 7.1962 9.4651 9.2382 8.6182 1.655 3.155 0.155 -2.845 -1.845 0.155 1.155 -0.345 2.155 2.521 0.789 -1.845 -1.845 -1.345 -1.345 -0.345 -0.345 0.155 -1.345 -1.845 -2.155 -1.035 -1.965 0.275 0.275 0.2627 -0.4276 -2.465 -3.155 -1.535 0.775 -2.155 -1.3081 -2.3819 5 6 6 5 3 13 14 15 16 17 4 12 5 18 6 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 424 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723C20400000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00600080001101030000000000000000080080000131002008000074000071600970001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuterioacetyl)amino]tetrahydropyran-2-yl]methyl sulfate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuterio-1-oxoethyl)amino]-2-oxanyl]methyl sulfate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4,6-trihydroxy-5-[(2,2,2-trideuterioacetyl)amino]oxan-2-yl]methyl sulfate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuterioacetyl)amino]oxan-2-yl]methyl sulfate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[(2R,3S,4R,5R)-3,4,6-tris(oxidanyl)-5-(2,2,2-trideuterioethanoylamino)oxan-2-yl]methyl sulfate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2,2,2-trideuterioacetyl)amino]tetrahydropyran-2-yl]methyl sulfate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15NO9S.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16);/q;+1/p-1/t4-,5-,6-,7-,8?;/m1./s1/i1D3; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CBUJZKTVEFVBBG-MXTYZKANSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.04752672 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14NNaO9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)[O-])O)O.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C([2H])([2H])C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 174 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.04752672 20 5 4 1 0 0 0 3 2 -1