18396 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 13 13 14 15 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 34 35 35 36 37 7 12 14 16 8 12 15 17 26 27 31 33 24 51 25 52 32 33 28 56 29 57 30 58 35 60 61 62 38 26 34 36 34 39 59 36 37 38 39 39 63 64 25 26 40 27 41 42 32 43 29 30 44 31 45 33 46 35 47 48 49 50 37 53 54 55 38 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 2 1 1 1 1 1 1 2 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 24 5 26 25 40 2 1 25 6 24 27 41 1 1 26 3 19 24 42 1 1 27 3 25 32 43 1 1 28 9 29 30 44 1 1 29 10 28 31 45 1 1 30 11 28 33 46 1 1 31 4 29 35 47 1 1 33 4 30 8 50 2 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 6.8671 6.001 9.5127 4.269 10.0885 7.9605 7.7331 6.001 4.269 2.5369 6.001 6.001 2.5369 6.3671 7.001 7.3671 5.001 14.4766 11.1763 11.738 12.6455 13.4609 12.4453 9.6818 8.7036 10.1818 8.5991 4.269 3.403 5.135 3.403 7.7331 5.135 11.8408 2.5369 11.6726 12.7537 13.5637 12.5481 9.2916 8.1248 10.5195 8.6316 3.732 3.403 5.135 3.403 7.521 7.1225 5.135 9.7241 7.3708 1.9264 2.3249 11.4194 3.732 2 6.001 11.1721 2 5.7471 7.311 12.9475 11.8793 -0.0503 -1.5503 1.543 -2.5503 4.0657 3.6134 0.4497 -2.5503 -5.5503 -4.5503 -4.5503 -0.5503 -1.5503 0.8158 -1.5503 -0.9163 -1.5503 2.6907 2.1816 3.9156 1.5244 4.0937 5.4967 3.1522 2.9442 2.2861 1.9497 -4.5503 -4.0503 -4.0503 -3.0503 1.4497 -3.0503 2.9209 -2.5503 1.3203 2.5126 3.099 4.502 3.634 2.7221 2.8061 1.3306 -4.8603 -4.6703 -4.6703 -2.4303 2.0323 1.3421 -2.4303 4.5673 3.4218 -2.4426 -3.1329 0.7543 -5.8603 -4.2403 -5.1703 4.1688 -1.2403 0.8158 -2.0872 5.8603 5.7499 8 8 8 8 8 8 8 8 5 5 6 6 5 6 5 5 6 8 8 19 19 20 20 21 21 22 22 24 25 26 27 28 29 30 31 33 34 37 34 36 34 39 36 37 38 39 5 6 19 32 9 10 11 35 8 37 38 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03000000000000000000000000000162400000244000000000000040018000001E0010082000081CF1960705B817CC1710A8410771748080802D1710A0015001A8544093580A40C8201E40800F0002D70061F070060000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MVMSCBBUIHUTGJ-GDJBGNAASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.07715372 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H25N5O16P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=NC2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.07715372 39 9 9 0 0 0 0 0 1 -1