444848 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 4 5 5 6 7 7 8 9 11 11 11 12 12 13 14 14 15 15 16 16 6 8 9 10 13 14 11 24 12 25 13 26 15 16 27 28 29 12 13 17 14 18 16 15 19 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 4 11 14 18 1 1 13 2 11 5 16 2 1 14 2 12 15 19 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 6.8909 5.0298 2.4608 3.133 3.633 6.3031 5.8031 7.4787 7.6999 6.0819 3.4118 3.7208 4.2208 4.7208 5.3086 4.8086 2.9734 3.1085 5.3332 4.7514 5.4795 4.9795 4.2514 2 3.3852 3.8852 6.1676 8.0953 7.6351 -1.8094 0.6552 0.9642 -1.1049 2.052 -1.0004 1.9475 -2.6184 -1.2216 -2.3972 0.6552 -0.2959 1.243 -0.2959 -1.1049 2.052 0.2168 -0.1989 -0.1989 -1.3767 -1.7009 2.648 2.3238 0.5493 -1.6713 2.6184 2.449 -2.5536 -0.605 6 5 5 6 11 12 13 14 3 4 5 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603C02000000000000000000000000000120000000000000000000000000000000001A00000820000814A08002000800000710004000000080000000000000000000000000111002000000024000050000070001C060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4S,5S)-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BGWGXPAPYGQALX-ZXXMMSQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.02971899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H13O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.02971899 16 4 4 0 0 0 0 0 1 -1