69295988 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 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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 24 26 26 26 27 27 28 28 29 29 30 31 31 32 33 33 33 35 35 36 36 37 37 39 40 42 42 42 43 43 43 44 44 44 20 21 18 51 19 52 22 54 23 39 42 40 43 41 44 21 23 24 24 25 23 25 25 55 56 29 35 61 30 38 34 38 34 67 68 38 69 70 19 20 45 21 46 22 47 48 49 50 53 27 29 31 28 33 30 34 57 58 32 32 59 60 62 63 64 36 37 40 65 39 66 41 41 71 72 73 74 75 76 77 78 79 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 18 2 19 20 45 1 1 19 3 21 18 46 2 1 20 1 18 22 47 1 1 21 1 9 19 48 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 5.0687 6.9655 7.6378 3.7954 4.1456 3.142 1.3984 1.4061 5.8777 6.7437 5.0117 5.8777 4.8624 9.2605 10.1265 9.2605 10.9926 6.3777 6.6867 5.3777 5.8777 4.7899 5.0117 6.7437 5.8777 6.5945 7.5005 8.3945 5.7304 8.3945 6.5945 7.5005 7.5121 9.2605 3.9984 3.1304 4.0022 10.1265 3.1381 2.2663 2.2702 4.0099 1.3945 0.5381 6.9901 7.1251 4.7653 5.3253 5.3472 4.619 6.7133 8.0985 7.2807 3.431 6.4146 5.3408 5.3337 6.1307 6.0587 7.5077 4.86 6.8922 7.5193 8.1321 3.128 4.5403 9.7974 8.7236 10.9926 11.5295 3.702 4.548 4.3178 2.0145 1.3921 0.7745 0.8461 0 0.2302 13.1302 14.8903 12.8212 14.7857 11.5424 1.0348 4.0281 2.0281 11.5424 10.0424 10.0424 8.5424 4.0414 5.5689 4.0689 2.5689 5.5689 14.0813 13.1302 14.0813 12.5424 14.8903 11.0424 11.0424 9.5424 4.0481 3.5343 4.0689 3.5448 5.0689 5.0898 5.6036 2.5343 3.5689 3.5381 4.0348 2.5381 5.0689 2.0348 3.5314 2.5314 0.5381 5.0281 2.5248 13.9843 13.5686 13.9843 12.2609 15.1621 15.4862 15.4567 13.236 11.3524 15.2873 8.2324 8.2324 3.0683 3.0714 5.4018 6.2236 4.6614 2.5272 1.9144 2.5415 4.6548 2.2302 2.2589 2.2589 6.1889 5.2589 0 0.2302 1.0762 5.0305 5.6481 5.0257 3.0629 2.8327 1.9866 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 14 14 15 15 18 19 20 21 26 26 27 28 28 30 31 35 35 36 37 39 40 23 24 24 25 23 25 30 38 34 38 2 3 22 9 27 31 28 30 34 32 32 36 37 40 39 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 841 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFC000000000000000000000000000001200000003C6081000000000000B1F400001E00100800000C1CE19E0633F6F7C81600A803266374008288292122A00998A03EEC988F3FA2C4F9DB8E742A6FD61FDBE827F0F0CF0E8840024A001240001080049400248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;(2,4-diamino-5-methyl-quinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H23N5O3.C8H12N4O5/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PAKGELUDYSDJOO-WKWWPMDXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.26085911 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35N9O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 259 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.26085911 44 4 4 0 0 0 0 0 2 -1