46931058 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 51 52 53 54 15 15 8 8 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 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 10 11 11 12 13 16 17 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 32 3 5 12 14 4 6 13 15 21 22 25 26 20 48 23 29 24 30 27 31 28 32 49 50 29 30 31 32 21 22 33 34 35 36 37 25 27 38 26 28 39 40 41 42 43 44 45 46 47 51 52 53 54 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 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 1 1 23 8 25 27 38 1 1 24 9 26 28 39 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 12.3923 7.1962 11.5263 8.0622 13.2583 6.3301 9.7942 15.8564 3.732 15.8564 3.732 11.8923 6.6962 12.8923 7.6962 17.5885 2 16.7224 2.866 9.7942 10.6603 8.9282 14.9904 4.5981 14.1244 5.4641 14.9904 4.5981 16.7224 2.866 15.8564 3.732 9.2573 11.0588 10.2617 9.3267 8.5297 15.5273 4.5981 13.7258 14.5229 5.0656 5.8626 14.7783 14.3798 5.2087 4.8101 9.2573 12.2023 7.0062 16.7224 2.866 15.3195 4.269 -0.845 -0.845 -1.345 -1.345 -0.345 -0.345 -2.345 -0.845 -0.845 1.155 1.155 0.021 -1.711 -1.711 0.021 -0.845 -0.845 2.655 2.655 -1.345 -0.845 -0.845 -0.345 -0.345 -0.845 -0.845 0.655 0.655 -0.345 -0.345 2.155 2.155 -1.655 -0.3701 -0.3701 -0.3701 -0.3701 -0.035 -0.965 -1.32 -1.32 -1.32 -1.32 1.2376 0.5473 0.5473 1.2376 -2.655 0.558 -2.248 0.275 0.275 2.465 2.465 5 6 23 24 8 9 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703E03000000000000000000000000000000000000000000000000000000000000001A00000820000814A080030008000007100840000088800000000000000000000000000110000000000000000100000300000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-formyloxy-propyl] formate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(2R)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-3-[[3-[[(2<I>R</I>)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-3-[[3-[[(2R)-2,3-dimethanoyloxypropoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-methanoyloxy-propyl] methanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(2R)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-formyloxy-propyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H22O17P2/c14-7-23-3-12(25-9-16)5-29-31(19,20)27-1-11(18)2-28-32(21,22)30-6-13(26-10-17)4-24-8-15/h7-13,18H,1-6H2,(H,19,20)(H,21,22)/t12-,13-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VCGDSYLTBQKCQN-CHWSQXEVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.03322322 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H22O17P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(COP(=O)(O)OCC(COC=O)OC=O)O)OP(=O)(O)OCC(COC=O)OC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC=O)OC=O)O)OC=O)OC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 237 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.03322322 32 2 2 0 0 0 0 0 1 -1