5459995 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 5 6 7 7 8 8 9 9 10 11 12 14 14 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 32 33 33 35 35 35 36 36 36 37 37 38 38 39 39 40 40 41 41 41 43 43 44 44 45 45 46 47 49 49 49 50 50 50 52 52 52 6 10 12 13 26 29 29 36 25 77 27 78 31 37 86 38 87 39 88 49 42 92 51 97 51 53 98 53 24 33 61 28 34 64 30 40 71 34 48 81 42 48 48 89 90 28 30 54 26 27 55 31 56 29 57 32 58 59 35 60 62 63 65 66 67 34 42 68 69 70 37 72 73 38 74 39 75 41 76 44 45 43 79 80 46 47 46 82 47 83 84 85 50 51 91 52 93 94 53 95 96 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 24 18 28 30 54 3 1 25 4 27 26 55 2 1 26 2 25 31 56 1 1 27 5 29 25 57 2 1 28 19 32 24 58 2 1 29 2 27 3 59 2 1 30 20 24 35 60 1 1 37 7 38 36 74 2 1 38 8 39 37 75 2 1 39 9 41 38 76 2 1 49 10 50 51 91 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 4.9076 7.8266 9.5867 6.7388 8.9144 5.8586 11.4888 10.2104 12.6478 3.9565 17.6847 5.2166 4.5986 2.5896 2.0544 4.8191 5.9781 17.2837 18.77 15.9168 19.9734 19.4237 21.15 17.0757 7.3266 7.0176 8.3266 17.8189 8.6356 16.1247 6.0666 17.611 18.2347 18.9779 15.3815 9.7946 10.7457 10.9536 11.9046 14.9657 12.1126 18.4356 13.0636 14.2226 14.7578 13.2715 13.8068 20.1978 3.7486 4.4918 2.7976 4.2839 5.027 16.615 7.6081 6.9206 8.0452 18.2796 9.0741 16.5854 16.8229 5.4469 5.9803 19.2307 17.0045 17.4821 18.2174 15.7964 14.9208 14.9667 16.3775 9.7083 9.175 10.6168 11.0825 11.7757 6.991 9.531 12.0263 11.4929 20.4293 14.3515 15.2186 12.8108 13.6779 12.0785 10.3393 13.2374 21.2813 21.6092 3.2879 5.8231 4.8203 5.0666 3.9553 3.709 2 5.2798 -1.9178 -2.9262 -3.205 -5.2741 -5.2741 -2.2268 -2.587 -0.2705 -1.2998 -1.6088 5.8405 -0.9668 -2.8689 0.6565 -0.9908 2.6639 1.3767 3.8489 2.5106 1.5836 3.7953 5.5095 5.1178 2.8707 -4.4651 -3.514 -4.4651 2.2016 -3.514 2.5617 -3.205 1.2234 4.1579 3.4888 3.2308 -2.2268 -1.9178 -0.9397 -0.6307 1.2746 0.3475 5.18 0.6565 1.9437 0.2964 1.6347 -0.0126 4.8125 -0.6307 0.0385 -0.3216 1.0166 1.6858 3.2856 -5.0175 -2.9016 -5.0175 1.7867 -3.9524 2.1468 4.2637 -3.2266 -3.819 2.0957 1.3524 0.617 1.0945 3.6916 3.6457 2.7701 1.1687 -1.6129 -2.2052 -2.5243 -0.3332 -1.2371 -5.8405 -5.2093 0.9615 0.3691 3.3752 2.5501 -0.1185 2.0495 -0.6191 -2.3954 0.3359 -1.1082 5.7238 4.7012 -1.0455 -0.8379 -0.4873 0.2707 1.5424 0.7844 0.8481 3.0788 8 8 8 8 3 6 5 6 5 6 6 8 8 6 5 6 8 8 8 8 8 8 6 21 21 22 22 24 25 26 27 28 29 30 33 33 37 38 39 40 40 43 43 44 45 49 34 48 42 48 18 4 31 5 32 3 20 34 42 7 8 9 44 45 46 47 46 47 10 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE02000000000000000000000000000120000000304080000000000000810000001E00100820000C3CF1980733C882C00710A84225D27C82820001210200098881C864C8997032C0D1B1B660086DD003CFC847DAE6F80E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxypentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-5-[(2<I>R</I>,3<I>S</I>,4<I>S</I>)-5-[4-[[(1<I>R</I>)-1-[(7<I>S</I>)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1<I>H</I>-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-azanyl-7-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-tris(oxidanyl)pentoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxypentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-4-keto-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyglutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21?,23+,24-,25-,29+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SCBIBGUJSMHIAI-FDLOOEGASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 776.26296637 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H45N6O16P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 776.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(NC2=C(N1)NC(=NC2=O)N)C(C)NC3=CC=C(C=C3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 354 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 776.26296637 53 11 10 1 0 0 0 0 1 -1