68 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 15 15 8 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 1 2 2 2 2 3 4 5 5 7 7 8 10 12 12 12 13 13 14 14 15 15 16 16 16 3 6 8 9 4 6 10 11 12 15 13 25 14 26 27 28 13 14 16 15 17 18 19 20 21 22 23 24 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 13 14 16 3 1 13 5 12 15 17 3 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 4.7119 5.419 3.7119 4.7119 2.0809 5.419 2.5565 5.419 4.7119 6.1261 6.419 3.0048 3.0048 2.2977 3.7119 2.0048 2.8838 1.9421 1.7358 3.8724 3.175 2.0048 1.3848 2.0048 2 2.1181 6.0179 5.9657 -0.8044 0.9027 -0.8044 1.6098 1.2854 -0.0973 -1.7703 -1.5115 -1.8044 1.6098 0.9027 -0.0973 0.9027 -0.8044 1.6098 -0.0973 1.5108 -0.2965 -1.0664 2.2087 1.9198 0.5227 -0.0973 -0.7173 1.9001 -2.2087 -1.351 2.2087 3 3 12 13 16 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C03000000000000000000000000000000000000000000000000120000000000001A00000820000C54A080020200000003100040000000800000000000000000000000000110000000000040000500000100004000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2lambda5,4lambda5-trioxadiphosphocan-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2lambda5,4lambda5-trioxadiphosphocan-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2&lambda;<SUP>5</SUP>,4&lambda;<SUP>5</SUP>-trioxadiphosphocan-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2lambda5,4lambda5-trioxadiphosphocan-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(hydroxymethyl)-6-methyl-2,4-bis(oxidanyl)-2,4-bis(oxidanylidene)-1,3,5,2lambda5,4lambda5-trioxadiphosphocan-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dihydroxy-2,4-diketo-6-methyl-6-methylol-1,3,5,2lambda5,4lambda5-trioxadiphosphocan-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SFRQRNJMIIUYDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.99565595 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H12O9P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 278.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 143 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.99565595 16 2 0 2 0 0 0 0 1 -1