443198 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 15 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 1 2 2 3 3 4 5 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 4 6 7 8 9 22 10 23 12 11 24 25 26 10 11 13 12 14 15 16 17 18 19 20 21 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 2 11 10 13 2 1 10 3 9 12 14 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 7.7331 3.769 5.135 6.8671 2.5369 8.5991 8.2331 7.2331 4.269 5.135 3.403 6.001 4.769 5.672 3.0044 3.8015 5.6025 6.3996 4.232 5.079 5.3059 3.149 5.672 2 9.136 7.9231 -0.472 0.394 1.028 0.028 -0.472 -0.972 0.394 -1.338 -0.472 0.028 -0.972 -0.472 -1.338 0.338 -1.4469 -1.4469 -0.9469 -0.9469 -1.648 -1.875 -1.028 0.394 1.338 -0.782 -0.662 0.931 5 6 9 10 2 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 201 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603802000000000000000000000000000000000000000000000000000000000000001A00000820000C54A080020200000003100040000000800000000000000000000000000110000000000040000500000100004000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S)-2,3,4-trihydroxy-3-methyl-butyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S)-3-methyl-2,3,4-tris(oxidanyl)butyl] dihydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S)-2,3,4-trihydroxy-3-methyl-butyl] dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 XMWHRVNVKDKBRG-UHNVWZDZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 216.039889 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H13O7P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 216.126282 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(CO)(C(COP(=O)(O)O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[C@](CO)([C@@H](COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 127 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 216.039889 13 2 2 0 0 0 0 0 1 1