445141 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 45 46 47 48 49 15 8 8 8 8 8 8 8 8 8 8 7 6 6 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 1 1 1 1 1 2 2 3 4 4 5 6 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 23 23 23 25 25 25 3 5 6 7 13 17 14 15 22 19 45 17 22 24 49 24 20 43 44 14 15 26 27 28 29 30 17 18 31 32 21 33 34 20 35 36 24 37 38 39 40 23 25 41 42 46 47 48 1 1 1 2 1 1 1 1 1 1 1 2 2 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 1 13 2 14 15 26 3 1 20 12 19 24 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 43 44 45 46 47 48 49 6.8671 10.3312 7.7331 10.3312 6.001 6.3671 7.3671 11.1972 9.4651 2.5369 3.403 4.269 9.4651 8.5991 9.4651 12.0632 11.1972 12.9292 5.135 4.269 13.7953 10.3312 11.1972 3.403 11.1972 10.0021 8.2006 8.9976 9.2531 8.8546 11.6647 12.4617 13.3278 12.5307 5.5335 4.7365 4.8059 13.4853 14.3322 14.1053 11.4092 11.8078 3.732 4.8059 6.6771 11.8172 11.1972 10.5772 2 -1.345 -1.345 -0.845 0.655 -1.845 -0.479 -2.211 0.155 2.155 -1.845 -0.345 -2.845 -0.845 -1.345 0.155 -1.345 -0.845 -0.845 -1.345 -1.845 -1.345 1.655 2.155 -1.345 3.155 -0.535 -1.82 -1.82 0.7376 0.0473 -1.82 -1.82 -0.3701 -0.3701 -0.8701 -0.8701 -2.155 -1.8819 -1.655 -0.8081 1.5724 2.2627 -3.155 -3.155 0.058 3.155 3.775 3.155 -1.535 3 6 13 20 15 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723C02000000000000000000000000000000000000000000000000000000000000001E0010082000083CE180060208004007100840009008800000000000000000818000000300140000000240000530000200000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[(2-butanoyloxy-3-propanoyloxy-propoxy)-hydroxy-phosphoryl]oxy-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[hydroxy-[2-(1-oxobutoxy)-3-(1-oxopropoxy)propoxy]phosphoryl]oxypropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-3-[(2-butanoyloxy-3-propanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[(2-butanoyloxy-3-propanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-3-[(2-butanoyloxy-3-propanoyloxy-propoxy)-oxidanyl-phosphoryl]oxy-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[(2-butyryloxy-3-propionyloxy-propoxy)-hydroxy-phosphoryl]oxy-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9?,10-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UNJJBGNPUUVVFQ-AXDSSHIGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.11378296 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H24NO10P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.11378296 25 2 1 1 0 0 0 0 1 -1