647 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 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 2 2 2 2 3 5 7 8 10 10 10 11 11 11 12 13 13 13 14 14 14 3 4 5 6 4 7 8 9 10 24 25 26 12 15 16 12 13 14 17 21 22 23 18 19 20 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 6.3301 8.0622 5.4641 7.1962 5.8301 6.8301 8.9282 8.5622 7.5622 4.5981 2.866 3.732 2 2.866 4.9966 4.1996 3.732 3.486 2.866 2.246 1.69 1.4631 2.31 6.1401 9.4651 8.2522 -0.2685 -0.2685 -0.7685 0.2315 0.5976 -1.1345 -0.7685 0.5976 -1.1345 -0.2685 -0.2685 -0.7685 -0.7685 0.7315 0.2065 0.2065 -1.3885 0.7315 1.3515 0.7315 -0.2315 -1.0785 -1.3054 1.1345 -0.4585 1.1345 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 299 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 3 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 00000371C0603803000000000000000000000000000000000000000000000000000000000000001A00000820000C00A080020200000001108042204200800000000000000008000000000004000001000010000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-methylbut-2-enyl phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-methylbut-2-enyl phosphono hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-methylbut-2-enyl phosphono hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-methylbut-2-enyl phosphono hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-methylbut-2-enyl phosphono hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 CBIDRCWHNCKSTO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 246.005826 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H12O7P2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 246.092104 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=CCOP(=O)(O)OP(=O)(O)O)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=CCOP(=O)(O)OP(=O)(O)O)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 113 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 246.005826 14 0 0 0 0 0 0 0 1 1