46931166 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 6 7 7 8 8 9 9 10 11 12 12 13 13 16 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 3 5 10 14 4 6 11 15 19 20 23 24 18 44 21 45 22 46 47 48 25 27 26 28 27 28 19 20 29 30 31 32 33 23 25 34 24 26 35 36 37 38 39 40 41 42 43 49 50 1 1 1 2 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 21 8 23 25 34 3 1 22 9 24 26 35 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8.0622 13.2583 8.9282 12.3923 7.1962 14.1244 10.6603 5.4641 15.8564 7.5622 13.7583 3.732 17.5885 8.5622 12.7583 2 19.3205 10.6603 9.7942 11.5263 5.4641 15.8564 6.3301 14.9904 4.5981 16.7224 2.866 18.4545 11.1972 9.3957 10.1928 11.1278 11.9248 6.001 16.3933 6.7287 5.9316 15.3889 14.5919 4.9966 4.1996 17.121 16.3239 11.1972 4.9272 16.3933 7.8722 13.4483 2.866 18.4545 0 0 0.5 0.5 -0.5 -0.5 1.5 -1.5 -1.5 0.866 0.866 -0.5 -0.5 -0.866 -0.866 -0.5 -0.5 0.5 0 0 -0.5 -0.5 0 -0 0 -0 0 -0 0.81 -0.4749 -0.4749 -0.4749 -0.4749 -0.81 -0.81 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 0.4749 1.81 -1.81 -1.81 1.403 1.403 0.62 0.62 3 3 21 22 8 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703C03000000000000000000000000000000000000000000000000000000000000001A00000820000814A080030008000007100840000088800000000000000000000000000110000000000000000100000300000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[[3-[(3-formyloxy-2-hydroxy-propoxy)-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] formate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [3-[[3-[(3-formyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[[3-[(3-formyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] formate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[[3-[(3-formyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] formate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-[[3-[(3-methanoyloxy-2-oxidanyl-propoxy)-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] methanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [3-[[3-[(3-formyloxy-2-hydroxy-propoxy)-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H22O15P2/c12-7-21-1-9(14)3-23-27(17,18)25-5-11(16)6-26-28(19,20)24-4-10(15)2-22-8-13/h7-11,14-16H,1-6H2,(H,17,18)(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MLYOGRIQKJIJQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.04339399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H22O15P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)O)O)O)OC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)O)O)O)OC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 225 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.04339399 28 2 0 2 0 0 0 0 1 -1