65533 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 15 8 8 8 8 8 8 8 8 8 6 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 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 14 15 11 24 15 12 25 13 26 16 27 28 29 12 13 17 14 18 15 19 16 20 21 22 23 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 11 3 12 13 17 1 1 12 5 11 14 18 1 1 13 6 15 11 19 2 1 14 2 12 16 20 1 1 15 2 13 4 21 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 6.001 4.269 4.269 6.001 2.5369 6.001 2.5369 6.001 7.001 5.001 4.269 3.403 5.135 3.403 5.135 2.5369 3.732 3.403 5.135 3.403 5.135 1.9264 2.3249 3.732 2 6.001 2 6.538 7.311 1.5 0.5 -2.5 0.5 -1.5 -1.5 1.5 2.5 1.5 1.5 -1.5 -1 -1 -0 -0 0.5 -1.81 -1.62 -1.62 0.62 0.62 0.6077 -0.0826 -2.81 -1.19 -2.12 1.81 2.81 0.9631 5 6 6 5 6 11 12 13 14 15 3 5 6 16 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 277 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C02000000000000000000000000000000000000240000000000000000000000001A00000820000814B08003000800000710004000000080000000000000000000000000111002000000024000050000070001C060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.02971899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H13O9P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 157 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.02971899 16 5 5 0 0 0 0 0 1 -1