7339 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 15 15 15 8 8 8 8 8 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 1 2 2 2 2 3 3 3 3 4 4 5 6 6 7 7 8 10 12 13 15 16 18 18 18 19 19 20 20 21 22 22 5 9 10 11 8 12 13 14 9 15 16 17 19 21 21 18 29 20 30 22 31 32 33 34 35 19 20 23 22 24 21 25 26 27 28 1 1 1 2 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 1 1 1 18 6 20 19 23 2 1 19 4 18 22 24 1 1 20 7 21 18 25 2 1 21 4 20 5 26 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 26 27 28 29 30 31 32 33 34 35 4.2389 9.126 3.08 6.2069 4.4468 7.2947 5.1191 8.1749 4.031 3.2608 5.2171 10.077 8.8169 9.435 2.1289 3.389 2.7709 6.7069 7.0159 5.7069 5.3979 7.967 7.3193 7.1129 5.9884 4.9595 8.0533 8.5866 7.9113 5.3713 3.0692 10.2059 8.2105 2 3.9954 0.6233 0.9323 1.9104 -0.0761 -0.3549 -2.424 -2.424 0.6233 1.6014 0.4153 0.8312 1.2413 1.8833 -0.0188 2.2194 2.8615 0.9594 -1.615 -0.6639 -1.615 -0.6639 -0.3549 -1.518 -0.0515 -2.1674 -1.1023 -0.9689 -0.3765 -2.3592 -2.9904 -0.1743 1.8477 2.0122 2.8259 2.9904 5 6 5 5 18 19 20 21 6 22 7 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 521 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603C03000000000000000000000000000120000000000000000000000000000000001A00000820000814B08003000800000710004000000080000000000000000000000000111002000000024000050000070000C020000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 PQGCEDQWHSBAJP-TXICZTDVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -5.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 389.951815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H13O14P3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 390.069606 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=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](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 230 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 389.951815 22 4 4 0 0 0 0 0 1 1