439184 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 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 10 10 10 11 11 12 12 13 14 14 2 7 8 9 12 10 21 11 22 13 14 23 24 25 11 12 15 13 16 17 18 14 19 20 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 15 1 1 11 4 13 10 16 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 8.5991 7.7331 6.001 5.135 4.269 2.5369 9.4651 9.0991 8.0991 6.001 5.135 6.8671 4.269 3.403 6.538 5.672 6.4685 7.2656 3.0044 3.8015 6.538 4.5981 2 10.0021 8.7891 -0.25 0.25 1.25 -1.25 1.25 0.25 -0.75 0.616 -1.116 0.25 -0.25 -0.25 0.25 -0.25 0.56 -0.56 -0.7249 -0.7249 -0.7249 -0.7249 1.56 -1.56 -0.06 -0.44 1.153 6 5 10 11 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 234 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603C02000000000000000000000000000000000000000000000000000000000000001A00000820000814A08002000000000310084080100082000000000000000001400000011016000000004000052000010000C220000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R)-2,3,5-trihydroxy-4-oxo-pentyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] dihydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R)-2,3,5-trihydroxy-4-keto-pentyl] dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 FNZLKVNUWIIPSJ-UHNVWZDZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 230.019154 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H11O8P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 230.109802 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C(C(=O)CO)O)O)OP(=O)(O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 145 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 230.019154 14 2 2 0 0 0 0 0 1 8