25246105 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 -1 14 -1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 11 13 14 15 16 19 16 23 19 25 17 42 18 43 20 44 21 45 22 46 24 47 26 27 48 17 28 18 29 21 30 20 31 22 32 23 33 24 34 26 35 25 36 27 37 38 39 40 41 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 2 3 17 28 1 1 17 5 16 18 29 1 1 18 6 21 17 30 2 1 19 2 4 20 31 1 1 20 7 19 22 32 1 1 21 8 18 23 33 1 1 22 9 24 20 34 2 1 23 3 21 26 35 1 1 24 10 22 25 36 1 1 25 4 24 27 37 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 2.866 8.0622 6.3301 7.1962 8.0622 6.3301 9.7942 4.5981 9.7942 8.0622 3.732 6.3301 2 2.366 3.366 7.1962 7.1962 6.3301 8.0622 8.9282 5.4641 8.9282 5.4641 8.0622 7.1962 4.5981 6.3301 7.7331 7.7331 6.8671 7.5252 9.4651 5.4641 9.4651 5.4641 7.5252 6.6592 4.9966 4.1996 5.7196 6.1181 8.0622 5.7932 10.3312 4.5981 9.7942 8.5991 5.7932 -0.5 -0.5 -0.5 1 -2.5 -3.5 0.5 -2.5 2.5 3.5 -1 3.5 0 -1.366 0.366 -1 -2 -2.5 0.5 1 -2 2 -1 2.5 2 -0.5 2.5 -1.31 -1.69 -2.81 0.19 1.31 -2.62 1.69 -0.38 2.81 1.69 -0.0251 -0.0251 2.6077 1.9174 -3.12 -3.81 0.81 -3.12 3.12 3.81 3.81 6 6 5 5 5 6 6 5 5 6 16 17 18 19 20 21 22 23 24 25 2 5 6 2 7 8 9 26 10 27 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 7 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 00000371E0703C02000000000000000000000000000000000000244800000000000000000000001A00000820000814B08003000800000710004000000080000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]methyl phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 LABSPYBHMPDTEL-LIZSDCNHSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 420.066892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C12H21O14P-2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 420.260502 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)([O-])[O-])O)O)O)O)O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 242 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 420.066892 27 10 10 0 0 0 0 0 1 1