21089 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 15 8 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 8 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 21 21 5 7 8 9 16 17 14 29 15 30 18 20 34 35 13 36 17 19 20 20 22 22 33 15 16 23 17 24 18 25 26 27 28 21 31 22 32 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 14 3 15 16 23 1 1 15 4 17 14 24 2 1 16 2 14 18 25 1 1 17 2 11 15 26 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 6.8909 5.0298 3.133 2.4608 6.3031 5.9529 7.4787 7.6999 6.0819 3.3548 4.2208 5.0868 4.2208 3.7208 3.4118 4.7208 4.2208 5.3086 3.3548 5.0868 3.3548 4.2208 3.1085 3.3148 5.3332 3.6684 4.7514 5.4795 3.3852 2 2.8179 2.8179 4.7578 8.0953 7.6351 3.3548 -3.6817 -1.2171 -2.9772 -0.9081 -2.8726 0.3707 -4.4907 -3.0939 -4.2694 3.8707 0.3707 1.8707 3.3707 -2.1682 -1.2171 -2.1682 -0.6293 -2.9772 0.8707 0.8707 1.8707 2.3707 -2.0712 -0.6047 -2.0712 -0.3478 -3.249 -3.5732 -3.5436 -1.323 0.5607 2.1807 3.6807 -4.4259 -2.4773 4.4907 8 8 8 8 5 5 6 6 8 8 11 11 12 12 14 15 16 17 19 21 19 20 20 22 3 4 18 11 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733C02000000000000000000000000000120000000200000000000000000000000001E00140820000814E18006010003500710A840226674808000010002002800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxo-1-pyrimidinyl]-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[4-(oxidanylamino)-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-keto-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DYOUVDKCXLKHKY-XVFCMESISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.04676603 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H14N3O9P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)N=C1NO)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.04676603 22 4 4 0 0 0 0 0 1 -1