71124 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 16 16 8 8 8 8 8 8 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 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 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 31 32 32 32 32 35 36 39 40 41 41 41 42 42 42 43 43 43 44 44 44 45 46 47 47 47 48 48 48 2 17 18 25 33 26 34 33 34 35 36 19 23 35 20 24 36 37 45 38 46 39 45 40 46 37 85 86 38 87 88 19 21 20 22 27 28 25 49 50 26 51 52 29 53 54 30 55 56 57 58 59 60 61 62 63 64 65 66 37 39 38 40 33 41 42 67 34 43 44 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 47 48 89 90 91 92 93 94 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 2 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 17 1 21 19 9 27 3 1 18 2 22 20 10 28 3 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 7.1962 7.1962 9.7942 4.5981 8.9282 3.732 9.7942 3.732 8.9282 5.4641 10.6603 3.732 11.5263 2.866 8.9282 5.4641 8.0622 6.3301 8.0622 6.3301 8.9282 5.4641 8.9282 5.4641 8.9282 5.4641 7.1962 7.1962 9.7942 4.5981 10.6603 2.866 9.7942 3.732 9.7942 4.5981 9.7942 4.5981 10.6603 3.732 10.6603 11.5263 2 2.866 11.5263 2.866 12.3923 2 9.1403 9.5388 5.252 4.8535 8.3176 8.7162 6.0747 5.6762 8.7162 8.3176 5.6762 6.0747 6.8862 6.6592 7.5062 7.5062 7.7331 6.8862 11.1972 2.866 10.3312 4.5981 10.6603 3.732 11.2803 10.6603 10.0403 11.2163 12.0632 11.8363 2.31 1.4631 1.69 2.246 2.866 3.486 8.9282 8.3913 5.4641 6.001 12.0823 12.9292 12.7023 2.31 1.4631 1.69 -0.5 0.5 1 -1 2.5 0.5 -1 2.5 -2.5 2.5 -5.5 5.5 -4 4 -5.5 5.5 -1 1 -2 2 -0.5 0.5 -3.5 3.5 0.5 -0.5 -2.5 2.5 -4 4 2.5 -1 2 -0.5 -2 2 -5 5 -3.5 3.5 3.5 2 -0.5 -2 -5 5 -5.5 5.5 -1.0826 -0.3923 1.0826 0.3923 -3.3923 -4.0826 3.3923 4.0826 1.0826 0.3923 -1.0826 -0.3923 -1.9631 -2.81 -3.0369 1.9631 2.81 3.0369 2.81 -0.38 -2.31 1.38 -2.88 2.88 3.5 4.12 3.5 1.4631 1.69 2.5369 0.0369 -0.19 -1.0369 -2 -2.62 -2 -6.12 -5.19 6.12 5.19 -6.0369 -5.81 -4.9631 6.0369 5.81 4.9631 8 8 8 8 8 8 8 8 1 1 8 8 8 8 11 11 12 12 13 13 14 14 17 18 29 29 30 30 37 45 38 46 39 45 40 46 19 20 37 39 38 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FF8006000000000000000000000000000000000002C580000000000000001E000001E04100000000D08E1DB062FB897481400A80216F7FC008080293100A0015821384418800880404940060408084602C800220000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-[2-(2-methylpropanoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropanoic acid [4-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-3-[[2-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-5-(2-methyl-1-oxopropoxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-[[2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropionic acid [4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-isobutyryloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CKHJPWQVLKHBIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 702.29817356 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H46N8O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 702.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 247 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 702.29817356 48 0 0 0 2 0 2 0 1 -1