16738692 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 15 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 2 3 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 25 2 8 9 10 15 16 32 17 33 18 34 19 35 20 36 21 40 22 24 23 25 24 25 16 17 26 18 27 19 28 20 29 20 30 31 22 37 38 23 39 41 42 43 44 1 1 1 2 1 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 16 3 15 18 27 1 1 17 4 15 19 28 1 1 18 5 16 20 29 1 1 19 6 20 17 30 2 1 22 11 21 23 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 5.135 4.269 2.5369 6.001 2.5369 6.001 4.269 6.001 4.635 5.635 6.8671 8.5991 7.7331 10.3312 4.269 3.403 5.135 3.403 5.135 4.269 6.001 6.8671 7.7331 7.7331 9.4651 4.8059 3.403 5.672 3.403 5.135 3.732 2 6.538 2.5369 6.001 3.732 5.789 5.3905 6.3301 4.015 7.3346 8.1316 8.27 9.4651 0.155 -0.345 -1.345 -1.345 -3.345 -3.345 -4.345 0.655 1.021 -0.711 3.155 2.155 4.655 2.155 -1.345 -1.845 -1.845 -2.845 -2.845 -3.345 1.655 2.155 1.655 3.655 1.655 -1.035 -1.225 -2.155 -3.465 -3.465 -3.655 -1.655 -1.655 -3.965 -3.965 -4.655 2.2376 1.5473 2.465 1.021 1.18 1.18 3.345 1.035 5 6 5 5 6 16 17 18 19 22 3 4 5 6 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703C02000000000000000000000000000000000000300000000000000000000000001A00000820000814A08003000800000710084000008880000000000000000000000000011002000000004000050000030001C060040000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] formate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 formic acid [(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>)-2-formyloxy-3-[hydroxy-[(2<I>R</I>,3<I>R</I>,5<I>S</I>,6<I>R</I>)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-methanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] methanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 formic acid [(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5-,6?,7-,8+,9-,10-,11?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GUBXYMKIJFOYOA-YMGPVYFXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.05632765 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H19O13P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)OC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC=O)OC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 210 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.05632765 25 5 5 0 0 0 0 0 1 -1