42626418 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 15 8 8 8 8 8 8 8 8 8 7 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 2 3 4 4 5 5 6 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 18 2 3 6 7 13 15 12 29 16 18 30 17 31 17 18 14 27 28 13 16 19 20 21 15 17 22 23 24 25 26 32 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 13 16 19 1 1 14 11 15 17 22 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 8.0622 7.1962 8.9282 5.4641 3.732 7.5622 8.5622 12.3923 11.5263 2 10.6603 5.4641 6.3301 10.6603 9.7942 4.5981 11.5263 2.866 6.001 6.7287 5.9316 11.1972 9.3957 10.1928 4.9966 4.1996 11.1972 10.1233 4.9272 7.8722 12.9292 2.866 0 -0.5 0.5 -1.5 -0.5 0.866 -0.866 0.5 -1 -0.5 1.5 -0.5 -0 0.5 0 -0 -0 -0 -0.81 0.4749 0.4749 0.81 -0.4749 -0.4749 0.4749 0.4749 1.81 1.81 -1.81 1.403 0.19 0.62 6 6 12 14 4 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 322 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C0623C02000000000000000000000000000000000000000000000000000000000000001E0010082000083CE180070008004007100840009088800000000000000000818000000310040000000040000130000300000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[[(2R)-3-formyloxy-2-hydroxy-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-[[(2R)-3-formyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-3-[[(2<I>R</I>)-3-formyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[[(2R)-3-formyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-3-[[(2R)-3-methanoyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[[(2R)-3-formyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H14NO9P/c8-6(7(11)12)3-17-18(13,14)16-2-5(10)1-15-4-9/h4-6,10H,1-3,8H2,(H,11,12)(H,13,14)/t5-,6+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JCSKUDUYGBYVAF-RITPCOANSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.04061802 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H14NO9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(COP(=O)(O)OCC(C(=O)O)N)O)OC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O)OC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.04061802 18 2 2 0 0 0 0 0 1 -1