70595732 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 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 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 33 33 34 34 34 12 13 10 15 11 16 14 22 13 17 18 18 21 17 30 26 30 26 73 74 11 12 35 13 36 14 37 38 39 40 19 41 42 20 43 44 21 45 23 46 47 24 48 49 26 25 50 51 27 52 53 28 54 55 29 56 57 32 58 59 33 60 61 31 62 63 64 34 65 66 67 68 69 70 71 72 75 76 77 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 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 1 1 1 1 1 1 1 1 1 10 2 11 12 35 1 1 11 3 10 13 36 1 1 12 1 10 14 37 1 1 13 1 5 11 38 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 8.0335 6.7773 5.4955 9.7581 6.7712 6.7712 4.959 4.093 4.959 7.0847 6.4955 8.0352 7.0819 8.8452 7.4477 4.997 5.825 7.3548 7.1404 3.997 5.825 10.5681 7.8108 3.4985 11.4809 4.959 7.5034 2.4985 12.291 4.093 13.2038 8.1738 2 14.0139 6.4725 6.2131 8.5871 7.5195 9.1928 8.4 7.8286 7.9957 5.58 4.8904 7.9748 6.7595 6.5924 3.414 4.1036 10.9157 10.1229 8.1916 8.3587 4.0815 3.3919 11.1334 11.9262 7.1225 6.9555 1.9155 2.6051 12.6386 11.8457 3.556 12.8562 13.6491 8.6338 8.5895 7.7138 2.5375 1.6909 1.4625 4.422 5.4959 14.3774 14.5161 13.6503 -1.0094 1.2529 -0.505 0.1687 -2.2673 -3.8767 -2.072 -3.572 -5.072 0.3013 -0.5067 -0.0094 -1.3168 0.577 1.9948 0.3619 -2.572 -3.072 2.9464 0.3636 -3.572 0.7551 3.6884 1.2305 0.3468 -4.072 4.64 1.2322 0.9331 -2.572 0.5248 5.382 2.0991 1.1112 0.3993 -1.0587 -0.2918 -1.7559 1.0904 1.0085 1.5056 2.285 0.5729 0.9727 -3.072 3.4357 2.6563 0.1526 -0.2471 1.2685 1.1865 3.1992 3.9786 1.4416 1.8413 -0.1667 -0.0847 5.1292 4.3499 1.0212 0.6215 1.4465 1.3646 -2.262 0.0114 0.0934 4.9664 5.842 5.7977 2.4082 2.6366 1.7901 -5.382 -5.382 0.609 1.4748 1.6134 8 8 8 8 8 8 8 8 6 5 5 5 8 8 5 5 6 6 7 7 8 8 10 11 12 13 17 21 17 18 18 21 17 30 26 30 2 3 14 5 21 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 545 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000001624000002C000000000000005801F800001E0010000000081CE1970607F0BF4C1400A0010661640080802D1110A001502028541083480240C8401F04080F0002D20020F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)tetrahydrofuran-2-yl]purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)-2-oxolanyl]-6-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[(2R,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [9-[(2R,3S,4R,5R)-3,4-diamoxy-5-(amoxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H43N5O4/c1-4-7-10-13-31-16-19-21(32-14-11-8-5-2)22(33-15-12-9-6-3)25(34-19)30-18-29-20-23(26)27-17-28-24(20)30/h17-19,21-22,25H,4-16H2,1-3H3,(H2,26,27,28)/t19-,21-,22+,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATRLMAJFFNHBTL-XBZNOJLSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.33150487 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H43N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCOCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OCCCCC)OCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCOC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OCCCCC)OCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.33150487 34 4 4 0 0 0 0 0 1 -1