44140550 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 41 22 23 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 15 19 27 1 1 18 6 19 16 28 2 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 7.7331 7.7331 8.5991 4.269 3.403 5.135 3.403 5.135 4.269 6.001 6.8671 6.8671 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 7.404 4.015 6.655 6.2565 8.27 7.1962 -0.095 -0.595 -1.595 -1.595 -3.595 -3.595 -4.595 0.405 0.771 -0.961 1.405 3.405 4.905 -1.595 -2.095 -2.095 -3.095 -3.095 -3.595 1.405 1.905 2.905 4.405 -1.285 -1.475 -2.405 -3.715 -3.715 -3.905 -1.905 -1.905 -4.215 -4.215 -4.905 1.9876 1.2973 2.215 0.771 3.4876 2.7973 1.715 4.715 5 6 5 5 5 15 16 17 18 21 3 4 5 6 11 0 Compound Canonicalized 5 2010.01.29 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 [(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] formate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-2-hydroxy-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 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-oxidanyl-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] methanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H19O12P/c11-3-20-1-4(12)2-21-23(18,19)22-10-8(16)6(14)5(13)7(15)9(10)17/h3-10,12-17H,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 DKMAXVVADLLNJO-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)O)OC=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)O)OC=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