71920 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 15 8 8 8 8 8 8 7 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 5 -1 8 1 1 1 1 1 2 3 4 4 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 2 3 5 6 13 15 14 35 16 36 9 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 28 29 15 16 30 31 32 33 34 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 1 1 1 1 1 14 4 16 15 30 2 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 6.3301 5.4641 7.1962 8.9282 5.8301 6.8301 10.6603 2.866 3.732 2 2.366 3.366 4.5981 8.9282 8.0622 9.7942 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 9.3957 10.1928 9.4651 11.1972 -0.472 -0.972 0.028 1.028 0.394 -1.338 0.028 -0.472 -0.972 0.028 -1.338 0.394 -0.472 0.028 -0.472 -0.472 -1.4469 -1.4469 0.5649 0.338 -0.5089 -1.028 -1.875 -1.648 0.084 0.931 0.704 0.003 0.003 0.338 -0.9469 -0.9469 -0.9469 -0.9469 1.338 -0.282 5 14 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723802000000000000000000000000000000000000000000000000000000000000001E00000820000814E180060200030003100040000000800000000000000000000800000310000000000040000100001100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>)-2,3-dihydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2,3-dihydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2,3-bis(oxidanyl)propyl] 2-(trimethylazaniumyl)ethyl phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SUHOQUVVVLNYQR-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10282436 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H20NO6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+](C)(C)CCOP(=O)([O-])OC[C@H](CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10282436 16 1 1 0 0 0 0 0 1 -1