71297173 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 15 8 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 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 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 14 15 17 19 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 30 30 31 31 31 32 32 33 33 34 35 36 37 37 38 40 5 14 15 16 8 13 17 18 11 13 19 20 28 29 26 27 50 32 35 30 31 55 33 56 37 35 57 58 59 61 64 28 34 36 36 38 34 40 39 40 39 62 63 27 28 41 29 42 43 30 44 45 46 32 33 47 37 48 35 49 38 51 52 53 54 39 60 1 1 1 2 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 1 1 2 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 1 1 2 1 26 5 28 27 41 2 1 27 6 26 29 42 1 1 28 4 21 26 43 1 1 29 4 27 30 44 1 1 31 9 33 32 47 2 1 32 7 31 37 48 1 1 33 10 35 31 49 2 1 35 7 33 12 51 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 7.4535 7.25 8.409 4.9696 6.459 7.5468 11.328 7.0421 10.2402 12.4158 9.36 13.0881 7.4579 8.448 7.349 7.558 6.2718 8.2281 8.718 8.0999 4.3309 2.8595 5.2437 4.2232 2.501 6.0522 6.5522 5.0741 5.8831 6.091 10.828 10.519 11.828 4.4357 12.137 3.3588 9.5679 3.5215 3.4152 5.1374 6.6714 6.8899 4.4953 5.4013 5.4714 6.0047 10.2156 10.422 11.5465 7.9112 12.234 3.1076 8.9483 9.4816 10.4924 13.0324 13.217 8.7002 7.8506 5.6384 6.0802 2.4351 2 9.3244 3.6248 -1.2678 -2.555 1.4043 3.5202 1.6361 -3.5633 -0.2896 -5.9112 -5.9112 -2.864 -3.8421 -2.2459 3.7293 4.6193 2.6303 -1.4757 -1.0599 -1.6039 -3.506 3.0679 3.72 4.6456 6.0451 5.8611 2.6067 1.7407 2.3988 0.9975 0.0194 -5.1022 -4.1511 -5.1022 4.0565 -4.1511 2.8604 -3.8421 4.4616 5.456 5.64 2.6392 2.2606 2.1766 0.6073 -0.0023 -0.5946 -5.0052 -3.5388 -5.6546 2.1377 -3.5388 2.2936 -3.8638 -4.4561 -6.4776 -5.8464 -3.2357 4.2957 4.9837 6.0053 -2.0654 6.4776 5.4958 -1.475 8 8 8 8 8 8 8 8 6 6 5 5 6 5 6 8 6 8 21 21 22 22 23 23 24 24 26 27 28 29 31 32 33 34 35 38 34 36 36 38 34 40 39 40 5 6 21 30 9 37 10 38 12 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BE030000000000000000000000000001624480002C000000000000005801F800001E0010082000081CF1970705F8BF4C1710A0410661648080802D1110A001502028541093580240C8401E44080F0002D70020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ICNHOLCERMYLRZ-ZQSHOCFMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.03800531 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H24N5O17P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)OP(=O)(O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 338 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.03800531 40 8 8 0 0 0 0 0 1 -1