4392 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 15 8 8 8 8 8 8 8 7 7 6 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 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 5 6 7 8 12 14 11 30 13 31 15 39 40 12 16 17 17 18 12 13 24 25 14 26 15 27 28 29 18 19 32 20 22 33 21 34 22 23 35 36 37 38 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 11 3 12 13 24 3 1 12 2 9 11 25 3 1 13 4 11 14 26 3 1 14 2 13 15 27 3 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 9.3412 6.8066 4.2686 5.5504 8.5312 10.1512 9.9276 8.7548 5.5443 5.5443 5.2686 5.855 5.8578 6.8083 7.6183 4.5981 6.1279 4.5981 3.732 3.732 2.866 2.866 2 4.9861 6.2926 5.2456 7.3602 7.9659 7.1731 3.9595 5.966 6.7479 3.732 3.732 2.3291 1.69 1.4631 2.31 10.7172 9.6744 1.9346 0.1702 0.6746 2.4324 1.3482 2.521 1.1246 2.7446 -1.0877 -2.6972 0.6728 -0.1372 1.4808 1.1702 1.7566 -1.3924 -1.8924 -2.3925 -0.8925 -2.8925 -2.3925 -1.3924 -2.8925 0.1209 -0.5764 1.5789 0.8877 2.27 2.188 1.212 2.8925 -1.8924 -0.2725 -3.5124 -1.0824 -2.3555 -3.2024 -3.4294 2.2678 0.5586 8 8 8 8 3 3 3 3 8 8 8 8 8 8 9 9 10 10 11 12 13 14 16 16 18 19 20 21 16 17 17 18 3 9 4 15 18 19 20 22 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073380200000000000000000000000000016240000030000000000000005801F000001E00000820000C1CE19E0637D0B70C1710A0432463648082802D3112A009D8203874988B78A2C099919E60086F8002DBC827F0B0020E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4-dihydroxy-5-(5-methyl-1-benzimidazolyl)-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(5-methylbenzimidazol-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HGUDFQQPANTQEU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.07733788 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H17N2O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.07733788 23 4 0 4 0 0 0 0 1 -1