71299575 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 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 1 17 3 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 11 12 8 24 10 25 12 26 13 27 14 9 14 23 9 10 16 12 17 11 18 13 19 20 21 22 15 28 29 30 1 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 8 2 10 9 16 2 1 9 7 12 8 17 2 1 10 3 8 11 18 1 1 11 1 10 13 19 1 1 12 1 4 9 20 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 4.269 3.7691 2.5369 6.001 2.5369 6.8671 5.135 4.269 5.135 3.403 3.403 5.135 2.5369 6.001 6.001 4.7074 5.672 3.403 3.403 5.135 1.9264 2.3249 4.825 3.149 2 6.001 2 5.381 6.001 6.621 1.345 -1.5211 -0.655 1.345 2.345 -1.155 -1.155 -0.655 -0.155 -0.155 0.845 0.845 1.345 -1.655 -2.655 -1.0934 0.155 -0.775 1.465 1.465 1.4527 0.7624 -1.6919 -1.5211 -0.345 1.965 2.655 -2.655 -3.275 -2.655 5 6 6 5 5 8 9 10 11 12 2 7 3 13 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000080080000131002008000074000071600970001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tritio-tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tritio-3-oxanyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tritiooxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tritiooxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)-3-tritio-oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-3-tritio-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/i5T InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OVRNDRQMDRJTHS-YVCQOIONSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.09816145 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [3H][C@]1([C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.09816145 15 5 5 0 0 0 0 1 1 -1