444188 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 20 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 8 8 9 9 10 11 11 12 14 16 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 33 34 35 35 35 36 36 37 37 38 38 40 40 41 42 42 43 44 45 46 46 47 47 48 48 49 52 52 52 53 53 53 6 7 12 13 7 10 14 15 29 30 27 60 28 61 31 35 72 36 74 42 38 76 79 87 50 51 29 32 33 33 34 37 40 41 32 45 39 45 41 51 75 43 44 39 77 78 50 51 83 28 29 54 30 55 56 31 57 58 59 34 62 39 36 37 63 38 64 65 66 42 67 43 46 44 68 69 48 50 70 47 71 49 52 49 73 53 80 81 82 84 85 86 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 27 4 29 28 54 2 1 28 5 27 30 55 1 1 29 3 18 27 56 1 1 30 3 28 31 57 1 1 35 8 37 36 63 2 1 36 9 35 38 64 1 1 38 11 36 42 67 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 8.0197 8.8857 6.1831 3.7104 5.1662 7.1536 8.8857 9.7517 11.4838 8.8857 8.8857 8.5197 7.5197 7.8857 9.8857 13.2322 15.0139 4.7982 4.6328 11.4838 3.0156 2 13.2437 11.4838 2.7072 14.1498 4.705 5.3741 5.205 6.2876 7.1536 3.8257 5.296 3.7229 10.6178 10.6178 11.4838 9.7517 2.81 10.6178 12.3498 9.7517 10.6178 12.3498 2.1028 9.7238 8.8178 9.7238 8.8178 13.2437 14.1498 7.9536 7.9536 4.4828 5.8559 4.5858 6.8076 7.7642 7.3657 3.4582 4.5765 5.9127 10.0808 11.1547 12.0944 11.6958 9.7517 10.3623 9.9638 1.6006 9.731 9.2148 9.731 11.4838 13.2366 8.3488 2.1413 3.2094 9.1397 8.2657 7.4179 7.6416 14.6856 7.6416 7.4179 8.2657 7.5757 1.4757 -0.0243 4.4703 3.7076 2.0909 1.9758 0.9757 -4.5242 -2.5242 -1.0243 -3.0242 2.3418 0.6097 -0.0243 -0.0243 -8.5588 -5.5001 5.5917 7.1927 -5.5242 5.2112 6.6142 -5.4896 -7.5242 8.1953 -7.0451 3.8122 3.069 4.6782 3.4758 2.9758 5.7976 6.4522 6.7923 -4.0242 -3.0242 -4.5242 -2.5242 7.2006 -6.0242 -6.0242 -1.5243 -7.0242 -7.0242 5.6195 -5.4896 -6.0034 -7.5589 -7.0451 -7.5589 -6.0034 -5.5001 -7.5484 3.2333 2.6788 4.7106 3.8134 2.8681 3.5584 3.1412 1.8993 6.5159 -3.7142 -3.3342 -4.6319 -3.9416 -3.1442 -1.6319 -0.9416 5.2559 -4.8696 -4.2142 -8.1789 -1.9042 -4.8696 -2.7142 8.4484 8.5588 2.3418 -4.9644 -5.188 -6.0358 -7.3571 -7.0127 -7.8605 -8.0841 -0.5612 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 6 5 6 8 8 8 8 8 8 8 8 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 28 29 30 32 34 35 36 38 40 40 41 43 44 46 47 48 32 33 33 34 40 41 32 45 39 45 41 51 43 44 50 51 4 5 18 31 34 39 8 9 11 43 46 44 48 50 47 49 49 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BFC030000000000000000000000000001624000003C58B1000000000058B1FE00001E00100820000C1CE19F0637F0BFCC1710A8432773748082802D3712A001D821B874D88B78EAC0D9F19E64886F8522DBC867F0B0820E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen 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>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>S</I>)-5-(7,8-dimethyl-2,4-dioxo-1<I>H</I>-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMGVNJNCCGXBHD-UYBVJOGSSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 786.16496041 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H34N9O15P2+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 786.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 357 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 786.16496041 53 7 7 0 0 0 0 0 1 45