53356764 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 15 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 2 8 9 10 14 15 30 16 31 17 32 18 33 19 34 20 38 21 23 22 41 23 15 16 24 17 25 18 26 19 27 19 28 29 21 35 36 22 37 39 40 42 1 1 1 2 1 1 1 1 1 1 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 1 1 15 3 14 17 25 1 1 16 4 14 18 26 1 1 17 5 19 15 27 2 1 18 6 16 19 28 1 1 21 11 20 22 37 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 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 4.269 3.403 5.135 3.403 5.135 4.269 6.001 6.8671 7.7331 7.7331 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 9.136 8.27 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 -1.345 -1.845 -1.845 -2.845 -2.845 -3.345 1.655 2.155 1.655 3.655 -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 1.845 3.345 5 6 6 6 6 15 16 17 18 21 3 4 5 6 11 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703C02000000000000000000000000000000000000300000000000000000000000001A00000820000814A08003000800000710084000008880000000000000000000000000011002000000004000050000030001C060040000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R)-1-(hydroxymethyl)-2-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] formate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(2R)-1-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-1-hydroxy-3-[hydroxy-[(2<I>R</I>,3<I>S</I>,5<I>R</I>,6<I>R</I>)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] formate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] formate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-oxidanyl-3-[oxidanyl-[(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] methanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(1R)-2-hydroxy-1-[[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H19O12P/c11-1-4(20-3-12)2-21-23(18,19)22-10-8(16)6(14)5(13)7(15)9(10)17/h3-11,13-17H,1-2H2,(H,18,19)/t4-,5?,6-,7+,8-,9-,10?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VCKPWDVOSYGQGN-GNKUJLQASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.06141303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H19O12P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 203 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.06141303 23 5 5 0 0 0 0 0 1 -1