67195829 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 15 8 8 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 8 9 10 11 17 18 15 42 16 43 19 51 20 29 75 76 77 17 20 21 22 23 24 20 29 58 16 17 36 18 37 38 19 39 40 41 25 44 26 45 46 27 47 48 28 49 50 29 59 30 52 53 31 54 55 32 56 57 33 60 61 34 62 63 35 64 65 66 67 68 69 70 71 72 73 74 1 1 1 2 1 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 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 1 1 1 1 1 15 3 17 16 36 2 1 16 4 15 18 37 1 1 17 2 12 15 38 1 1 18 2 16 19 39 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 1.403 9.503 6.9339 7.6062 10.7763 10.4261 8.694 2.269 0.5369 0.903 1.903 8.694 8.807 9.56 7.885 8.194 8.694 9.194 9.7818 9.56 7.828 9.673 7.9409 8.807 7.828 10.539 7.0749 7.9409 8.694 11.405 6.2089 7.9409 12.2711 5.3429 7.0749 7.4466 7.5816 8.1416 9.8064 9.2245 9.9527 6.4732 7.8584 7.291 10.0715 9.2745 8.3395 7.5424 9.019 9.4175 11.1407 10.1405 10.9375 6.6764 7.4734 7.7289 7.3304 10.097 7.291 11.8036 11.0065 6.6074 5.8104 8.153 8.5515 11.9611 12.808 12.5811 5.0329 4.8059 5.6529 6.7649 6.538 7.3849 2.8059 0 1.213 6.4594 2.3561 2.6651 0.596 0.7005 3.9438 6.9438 6.9594 5.9594 7.3254 5.5934 3.9438 12.4808 5.4438 2.3561 1.405 2.9438 1.405 0.596 4.4438 4.4438 12.9808 12.9808 11.4808 5.4438 12.4808 12.4808 10.9808 5.9438 12.9808 12.9808 9.9808 12.4808 12.4808 9.4808 1.9176 1.502 3.2253 1.502 0.3242 0 2.2502 0.0296 4.1338 13.4557 13.4557 13.4557 13.4557 10.8982 11.5884 0.1989 12.0058 12.0058 12.0058 12.0058 11.5634 10.8731 5.7538 5.7538 13.4557 13.4557 13.4557 13.4557 9.3982 10.0884 11.9438 12.1708 13.0177 13.0177 12.1708 11.9438 10.0177 9.1708 8.9438 6.6494 6.2694 7.8624 8 8 8 8 5 5 6 6 8 8 12 12 14 14 15 16 17 18 21 25 20 21 20 29 3 4 12 19 25 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 492 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006030003C006108840215650808000000002000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dibutylbutan-1-amine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione;phosphoric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dibutyl-1-butanamine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione;phosphoric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-dibutylbutan-1-amine;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]pyrimidine-2,4-dione;phosphoric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dibutylbutan-1-amine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dibutylbutan-1-amine;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone;phosphoric acid;tributylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H27N.C9H12N2O6.H3O4P/c1-4-7-10-13(11-8-5-2)12-9-6-3;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;1-5(2,3)4/h4-12H2,1-3H3;1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);(H3,1,2,3,4)/t;4-,6-,7-,8-;/m.1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MIVYUOSGCSINKI-IOKZUZSRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.26078154 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H42N3O10P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CCCC)CCCC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O.OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CCCC)CCCC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O.OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 200 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.26078154 35 4 4 0 0 0 0 0 3 -1