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93 1 1 58 6 34 54 94 1 1 59 7 35 55 95 1 1 60 8 36 56 96 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 3.4043 6.6613 7.7345 6.8684 5.2292 7.2506 5.4892 9.5355 6.0024 4.2704 6.1613 7.9933 3.4043 6.1613 6.8684 6.8684 8.2036 4.4904 7.3302 10.4981 2.4384 7.6401 8.6583 7.8447 3.1455 7.4064 8.1962 7.2511 4.83 8.4151 5.8859 11.7217 6.5357 7.649 7.3858 11.2734 5.4224 9.3548 7.3858 12.9465 6.0148 10.4681 8.8858 14.1712 6.0024 5.1364 5.1613 8.9592 5.1364 6.0024 4.6613 8.7004 7.2506 5.2292 6.6562 9.952 6.7094 6.7094 6.8858 10.3075 4.2704 6.0024 5.1613 7.7345 7.3017 7.8227 8.3858 11.5322 5.596 8.4151 6.8858 11.9805 7.1281 8.7624 8.8858 12.4982 6.1884 9.5284 8.3858 13.2053 6.7514 4.4138 4.7363 9.0491 4.4138 6.7514 3.8113 8.3557 7.6752 4.6545 6.4236 9.6432 7.3065 6.5551 7.4706 10.7226 3.8718 4.6689 5.7904 5.3918 4.5787 5.269 8.0445 7.296 7.598 3.8996 7.1424 11.1172 7.8844 7.3477 8.6958 11.0938 2 8.0232 9.1502 8.2636 7.603 8.87 9.5058 12.6586 6.4897 5.4322 10.5758 10.9431 8.5758 9.5058 14.3317 14.6096 1.5754 -1.9296 3.0754 -0.3565 2.0703 1.2475 -3.1778 0.3455 -0.9246 2.0754 -1.0636 2.1094 0.5754 -2.7956 3.5754 0.6435 0.6004 -0.5935 -0.4176 2.7378 1.8342 -2.1347 3.4581 -0.14 2.5413 -2.5966 3.9624 -1.2804 2.9839 1.1517 -4.3686 2.3859 3.2846 -0.4911 -3.5026 0.7129 4.6115 -0.1903 -5.2346 1.1612 6.2391 -1.5172 -6.1006 -0.0636 0.0754 1.5754 -1.0636 1.8506 0.5754 2.0754 -1.9296 0.8847 0.9032 0.0805 -1.1564 1.9001 2.2998 -0.1491 -2.6366 0.9717 0.0754 3.0754 -2.7956 1.1435 3.9274 -1.4759 -3.5026 -0.253 3.6267 0.1516 -4.3686 1.42 4.9122 -1.8179 -4.3686 -0.5118 5.2542 -1.1751 -5.2346 0.1953 -0.3266 1.1278 -0.3275 2.6959 1.023 2.4773 -1.9296 0.1077 1.355 0.3131 -0.5817 2.4377 2.4665 -0.7496 -2.4305 1.4323 -0.3996 -0.3996 3.658 2.9677 -3.0077 -3.4062 1.6805 1.5819 0.4675 -0.4057 0.1732 2.7043 3.7154 -1.8744 -2.9656 -0.6914 1.3958 -2.6222 3.0806 -0.5972 5.3108 -2.4285 -4.3686 -1.1107 6.6376 6.4511 -2.1277 -1.1186 -6.6376 -6.1006 -0.6624 0.3748 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 6 6 5 5 6 6 5 5 5 5 6 6 8 8 8 8 8 8 8 8 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 65 66 67 68 73 74 75 76 65 69 66 70 67 71 68 72 69 77 70 78 71 79 72 80 81 82 83 84 85 86 87 88 17 18 19 20 33 34 35 36 73 74 75 76 77 78 79 80 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE03800000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R)-17,26,35-tris(4-amino-2-oxo-pyrimidin-1-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R)-17,26,35-tris(4-amino-2-oxo-1-pyrimidinyl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]-2-pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(1<I>S</I>,6<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>S</I>,15<I>R</I>,17<I>R</I>,18<I>R</I>,19<I>S</I>,24<I>R</I>,26<I>R</I>,27<I>R</I>,28<I>S</I>,33<I>R</I>,35<I>R</I>,36<I>R</I>)-17,26,35-tris(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3&lambda;<SUP>5</SUP>,12&lambda;<SUP>5</SUP>,21&lambda;<SUP>5</SUP>,30&lambda;<SUP>5</SUP>-tetraphosphapentacyclo[31.3.0.0<SUP>6,10</SUP>.0<SUP>15,19</SUP>.0<SUP>24,28</SUP>]hexatriacontan-8-yl]pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R)-17,26,35-tris(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R)-17,26,35-tris(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,9,12,18,21,27,30,36-octakis(oxidanyl)-3,12,21,30-tetrakis(oxidanylidene)-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R)-17,26,35-tris(4-amino-2-keto-pyrimidin-1-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraketo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-8-yl]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H48N12O28P4/c37-17-1-5-45(33(53)41-17)29-21(49)25-13(69-29)9-65-78(59,60)74-26-15(71-30(22(26)50)46-6-2-18(38)42-34(46)54)11-67-80(63,64)76-28-16(72-32(24(28)52)48-8-4-20(40)44-36(48)56)12-68-79(61,62)75-27-14(10-66-77(57,58)73-25)70-31(23(27)51)47-7-3-19(39)43-35(47)55/h1-8,13-16,21-32,49-52H,9-12H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,37,41,53)(H2,38,42,54)(H2,39,43,55)(H2,40,44,56)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HPLJMDRYPAYXQA-ROOKQUTLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -13.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1220.16514691 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H48N12O28P4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1220.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(OCC4C(C(C(O4)N5C=CC(=NC5=O)N)O)OP(=O)(OCC6C(C(C(O6)N7C=CC(=NC7=O)N)O)OP(=O)(OCC8C(C(C(O8)N9C=CC(=NC9=O)N)O)OP(=O)(O1)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)OP(=O)(OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=CC(=NC7=O)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=CC(=NC9=O)N)O)OP(=O)(O1)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 576 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1220.16514691 80 16 16 0 0 0 0 0 1 -1