445557 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 15 15 8 8 8 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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 7 9 10 13 8 11 12 14 15 18 15 28 16 29 17 30 19 20 31 32 33 34 16 19 17 21 18 22 20 23 24 25 26 27 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 1 1 1 15 3 16 4 19 2 1 16 5 17 15 21 2 1 17 6 16 18 22 1 1 18 3 17 20 23 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 6.3909 6.8909 5.0298 3.633 2.4608 3.133 5.8031 6.3031 6.9787 7.1999 7.4787 7.6999 5.5819 6.0819 4.2208 3.4118 3.7208 4.7208 4.8086 5.3086 2.9734 3.1085 5.3332 4.9795 4.2514 4.7514 5.4795 3.8852 2 3.3852 7.5953 7.7663 8.0953 8.2663 2.2829 -2.2829 0.1816 1.5784 0.4907 -1.5784 1.4739 -1.4739 3.0919 1.6951 -3.0919 -1.6951 2.8707 -2.8707 0.7694 0.1816 -0.7694 -0.7694 1.5784 -1.5784 -0.2568 -0.6724 -0.6724 2.1744 1.8502 -1.8502 -2.1744 2.1448 0.0758 -2.1448 3.0271 1.9473 -3.0271 -1.9473 5 6 5 6 15 16 17 18 4 5 6 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603C03000000000000000000000000000120000000000000000000000000000000001A00000820000814A08002000800000710004000000080000000000000000000000000111002000000024000050000070001C060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,5R)-2,3,4-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RNBGYGVWRKECFJ-ZXXMMSQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.99604987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H14O12P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C1C(C(C(O1)(COP(=O)(O)O)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)(COP(=O)(O)O)O)O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 203 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.99604987 20 4 4 0 0 0 0 0 1 -1