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115 104 116 105 117 106 118 107 119 108 120 121 122 123 124 125 126 127 128 129 130 131 132 25 26 27 28 29 30 49 50 51 52 53 54 109 110 111 112 113 114 115 116 117 118 119 120 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-17,26,35,44,53-pentakis(4-amino-2-oxo-pyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-17,26,35,44,53-pentakis(4-amino-2-oxo-1-pyrimidinyl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]-2-pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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>,37<I>S</I>,42<I>R</I>,44<I>R</I>,45<I>R</I>,46<I>S</I>,51<I>R</I>,53<I>R</I>,54<I>R</I>)-17,26,35,44,53-pentakis(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3&lambda;<SUP>5</SUP>,12&lambda;<SUP>5</SUP>,21&lambda;<SUP>5</SUP>,30&lambda;<SUP>5</SUP>,39&lambda;<SUP>5</SUP>,48&lambda;<SUP>5</SUP>-hexaphosphaheptacyclo[49.3.0.0<SUP>6,10</SUP>.0<SUP>15,19</SUP>.0<SUP>24,28</SUP>.0<SUP>33,37</SUP>.0<SUP>42,46</SUP>]tetrapentacontan-8-yl]pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-17,26,35,44,53-pentakis(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-17,26,35,44,53-pentakis(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecakis(oxidanyl)-3,12,21,30,39,48-hexakis(oxidanylidene)-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-17,26,35,44,53-pentakis(4-amino-2-keto-pyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21,30,39,48-hexaketo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C54H72N18O42P6/c55-25-1-7-67(49(79)61-25)43-31(73)37-19(103-43)13-97-116(87,88)110-38-21(105-44(32(38)74)68-8-2-26(56)62-50(68)80)15-99-118(91,92)112-40-23(107-46(34(40)76)70-10-4-28(58)64-52(70)82)17-101-120(95,96)114-42-24(108-48(36(42)78)72-12-6-30(60)66-54(72)84)18-102-119(93,94)113-41-22(106-47(35(41)77)71-11-5-29(59)65-53(71)83)16-100-117(89,90)111-39-20(14-98-115(85,86)109-37)104-45(33(39)75)69-9-3-27(57)63-51(69)81/h1-12,19-24,31-48,73-78H,13-18H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H2,55,61,79)(H2,56,62,80)(H2,57,63,81)(H2,58,64,82)(H2,59,65,83)(H2,60,66,84)/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHFIGMDRVSNLQM-HLBVCWJUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -19.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1830.2477204 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C54H72N18O42P6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1831.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(O1)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(O1)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 864 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1830.2477204 120 24 24 0 0 0 0 0 1 -1