77982 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 2 3 3 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 14 4 6 7 9 11 20 10 21 13 12 23 24 25 14 11 12 16 13 15 14 17 18 19 22 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 3 12 11 16 2 1 11 2 10 13 15 1 1 12 5 14 10 17 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 8.0622 5.4641 4.5981 7.1962 3.732 8.9282 8.5622 2 7.5622 4.5981 5.4641 3.732 6.3301 2.866 6.001 5.135 4.269 5.9316 6.7287 6.001 4.0611 2.866 3.1951 9.4651 8.2522 -0.25 1.25 -1.25 0.25 1.25 -0.75 0.616 0.25 -1.116 -0.25 0.25 0.25 -0.25 -0.25 0.56 -0.56 0.56 -0.7249 -0.7249 1.56 -1.56 -0.87 1.56 -0.44 1.153 5 6 6 10 11 12 3 2 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 224 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C02000000000000000000000000000000000000000000000000000000000000001A00000820000814A08002000000000310084008108082000000000000000001400000011016000000004000052000010000CA04000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R)-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>,4<I>R</I>)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R)-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R)-2,3,4-trihydroxy-5-keto-pentyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PPQRONHOSHZGFQ-LMVFSUKVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.01915430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H11O8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(C=O)O)O)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.01915430 14 3 3 0 0 0 0 0 1 2