24798682 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 15 8 8 8 8 8 8 8 7 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 9 1 1 1 1 1 2 3 4 4 5 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 2 3 5 6 14 16 15 18 37 17 38 18 10 11 12 13 14 19 20 21 22 23 24 25 26 27 28 29 30 31 16 17 32 33 34 35 36 39 1 1 1 2 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 1 1 1 1 1 1 15 4 16 17 32 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 6.3301 5.4641 7.1962 9.7942 5.8301 6.8301 9.7942 11.5263 2.866 3.732 2 2.366 3.366 4.5981 8.9282 8.0622 8.9282 10.6603 3.3335 4.1306 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 4.9966 4.1996 9.4651 7.6636 8.4607 8.7162 8.3176 6.1401 9.7942 10.6603 -0.877 -1.377 -0.377 -0.877 -0.011 -1.743 1.123 -0.877 -0.877 -1.377 -0.377 -1.743 -0.011 -0.877 -0.377 -0.877 0.623 -0.377 -1.8519 -1.8519 0.1599 -0.067 -0.9139 -1.433 -2.28 -2.053 -0.321 0.526 0.299 -0.402 -0.402 -0.067 -1.3519 -1.3519 1.2056 0.5154 0.526 1.743 0.243 5 15 4 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 291 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723802000000000000000000000000000000000000000000000000000000000000001E00000820000814E180070208030007100840000088800000000000000000000800000310000000000040000100001300000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2<I>R</I>)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-methanoyloxy-3-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WOBXACRJIURDTO-SECBINFHSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.10556401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H21NO7P+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+](C)(C)CCOP(=O)(O)OCC(CO)OC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)OC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.10556401 18 1 1 0 0 0 0 0 1 -1