69589074 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 15 8 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 20 21 21 23 23 24 24 5 7 8 9 15 16 13 20 14 31 17 18 40 41 22 16 18 19 18 22 35 14 16 25 15 26 17 27 28 29 30 21 32 23 33 34 22 36 24 37 38 39 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 13 3 14 16 25 3 1 14 4 13 15 26 3 1 15 2 17 14 27 2 1 16 2 13 11 28 2 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 8.8675 7.0064 4.4374 5.1096 8.2797 7.9295 9.4553 9.6765 8.0585 6.1974 6.1974 7.0634 5.3884 5.6974 6.6974 6.1974 7.2852 7.0634 5.3314 3.6942 5.3314 6.1974 2.7431 2 4.95 5.9789 7.3098 6.7498 6.728 7.4561 5.3618 4.7945 3.4031 4.1828 7.6004 4.7945 2.6142 1.4103 2.1289 10.0719 9.6117 -3.1217 -0.6571 -0.3481 -2.4172 -2.3126 0.9307 -3.9307 -2.5339 -3.7094 3.9307 0.9307 2.4307 -0.6571 -1.6082 -1.6082 -0.0693 -2.4172 1.4307 1.4307 -1.0172 2.4307 2.9307 -0.7082 -1.3773 -1.0955 -2.1606 -1.5112 0.2122 -2.689 -3.0132 -2.9836 1.1207 -1.5646 -1.3989 2.7407 2.7407 -0.1017 -1.1857 -1.9838 -3.8659 -1.9173 8 8 8 8 3 3 5 5 8 8 11 11 12 12 13 14 15 16 19 21 18 19 18 22 3 4 17 11 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003C0071088402156508080000000020008000008004083140200A1000F40000F17221320C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-4-allyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3-hydroxy-4-prop-2-enoxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,5<I>S</I>)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-prop-2-enoxy-oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-4-allyloxy-5-(2,4-diketopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H17N2O9P/c1-2-5-21-10-9(16)7(6-22-24(18,19)20)23-11(10)14-4-3-8(15)13-12(14)17/h2-4,7,9-11,16H,1,5-6H2,(H,13,15,17)(H2,18,19,20)/t7-,9?,10?,11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CYCHUZOQVOMLCK-ZZTAUVCHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.06716712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H17N2O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOC1[C@H](O[C@H](C1O)COP(=O)(O)O)N2C=CC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.06716712 24 4 2 2 0 0 0 0 1 -1