643976 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 41 42 43 44 45 46 47 48 49 50 51 52 15 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 29 29 29 30 30 30 5 8 9 10 15 40 16 42 18 43 22 28 31 51 52 17 19 20 21 24 20 31 28 31 50 16 17 32 18 33 34 35 22 36 21 23 24 26 37 38 25 39 28 27 29 27 41 30 44 45 46 47 48 49 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 15 2 17 16 32 2 1 16 3 15 18 33 1 1 18 4 16 22 36 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 3.31 4.176 5.9081 3.31 3.31 7.6565 9.4382 3.31 2.31 4.31 5.9081 5.9081 7.668 8.5741 5.042 5.042 5.9081 4.176 5.042 6.7741 5.042 4.176 4.1481 6.7741 3.242 4.1481 3.242 7.668 2.3779 2.3779 8.5741 5.042 5.042 6.5187 6.1201 4.176 4.7866 4.3881 4.1553 3.6391 4.1553 5.9081 2.7731 2.69 1.8422 2.0659 2.0659 1.8422 2.69 9.1098 2.7731 2 3.6123 -0.8877 1.1123 0.6123 2.6123 -4.9223 -1.8636 4.6123 3.6123 3.6123 -1.8877 -3.8877 -1.853 -3.4085 -0.3877 0.6123 -0.8877 1.1123 -2.3877 -2.3877 -3.3877 2.1123 -1.853 -3.3877 -2.3669 -3.9224 -3.4085 -3.9224 -1.8636 -3.9118 -2.3669 -1.0077 1.2323 -0.9954 -0.3051 0.4923 2.0046 2.6949 -1.2331 -0.5777 -4.5423 1.7323 0.9223 -1.3278 -1.5515 -2.3993 -3.3761 -4.2239 -4.4476 -3.7206 4.9223 3.0754 8 8 8 8 8 8 8 8 6 5 6 8 8 8 8 8 8 8 11 11 12 12 13 13 14 14 15 16 18 19 19 21 23 24 25 26 19 20 21 24 20 31 28 31 2 3 4 21 23 26 25 28 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 844 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBC02000000000000000000000000000000000000304080000000000000810000001E00100820000C1CE1980633C083C00310A843277274808200012102000188012874888B702AC0D991946008678522D9C807F090820E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,4<I>S</I>)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FVTCRASFADXXNN-SCRDCRAPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.10461526 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21N4O9P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.10461526 31 3 3 0 0 0 0 0 1 -1