71199540 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 16 15 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 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 2 17 13 14 10 26 12 27 14 28 15 29 16 11 16 25 11 12 18 14 19 13 20 15 21 22 23 24 17 30 31 2 1 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 10 4 11 12 18 3 1 11 9 10 14 19 3 1 12 5 10 13 20 3 1 13 3 12 15 21 3 1 14 3 6 11 22 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 9.4651 8.5991 4.269 4.269 2.5369 6.001 2.5369 6.8671 6.001 4.269 5.135 3.403 3.403 5.135 2.5369 6.8671 7.7331 4.8059 5.672 3.403 3.403 5.135 1.9264 2.3249 6.001 3.732 2 6.001 2 7.3346 8.1316 -1 -0.5 1 -2 -1 1 2 0.5 -1 -1 -0.5 -0.5 0.5 0.5 1 -0.5 -1 -1.31 -0.19 -1.12 1.12 1.12 1.1077 0.4174 -1.62 -2.31 -0.69 1.62 2.31 -1.475 -1.475 3 3 3 3 3 10 11 12 13 14 4 9 5 15 6 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 293 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723802400000000000000000000000000000000000240000000000000000000000001E0810080000083CF98007000802C00600080001101000000000000000000080080000131002008000074000071600970001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-thiophosphoroso-N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-thiophosphoroso-N-[2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-thiophosphoroso-<I>N</I>-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-thiophosphoroso-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-2-thiophosphoroso-ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-thiophosphoroso-N-(2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H14NO6PS/c10-1-3-6(12)7(13)5(8(14)15-3)9-4(11)2-16-17/h3,5-8,10,12-14H,1-2H2,(H,9,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AWLLRGZDNRPHEA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.02794534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14NO6PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C1C(C(C(C(O1)O)NC(=O)CP=S)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C1C(C(C(C(O1)O)NC(=O)CP=S)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 151 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.02794534 17 5 0 5 0 0 0 0 1 -1