624 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 15 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 5 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 19 19 4 6 7 8 13 15 12 28 16 18 33 34 15 17 18 18 20 20 31 32 13 14 21 16 22 15 23 24 25 26 27 19 29 20 30 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 12 3 13 14 21 3 1 13 2 12 16 22 3 1 15 2 9 14 25 3 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 6.3745 4.5134 2.6166 5.7867 5.4364 6.9623 7.1835 5.5655 3.7044 4.5704 3.7044 3.2044 4.2044 2.8954 3.7044 4.7922 2.8384 4.5704 2.8384 3.7044 2.592 4.8168 2.5854 2.329 4.2568 4.2349 4.9631 2 2.3014 2.3014 3.1674 4.2413 7.5789 7.1187 -3.2767 -0.8121 -2.5722 -2.4676 0.7757 -4.0857 -2.6889 -3.8644 0.7757 2.2757 3.7757 -1.7632 -1.7632 -0.8121 -0.2243 -2.5722 1.2757 1.2757 2.2757 2.7757 -1.6662 -1.6662 -0.2752 -1.0643 0.0572 -2.844 -3.1682 -2.5074 0.9657 2.5857 4.0857 4.0857 -4.0209 -2.0723 8 8 8 8 3 3 3 8 8 9 9 10 10 12 13 15 17 19 17 18 18 20 3 16 9 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0733802000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NCMVOABPESMRCP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.05693679 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H14N3O7P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.05693679 20 3 0 3 0 0 0 0 1 -1