101544 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 15 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 4 4 5 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 3 6 7 9 15 16 13 14 28 17 30 32 33 19 15 18 19 19 21 21 34 35 14 15 22 16 23 24 17 25 26 27 20 29 21 31 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 13 3 15 14 22 2 1 14 4 13 16 23 1 1 15 2 10 13 24 1 1 16 2 14 17 25 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 6.95 3.6377 6.2068 5.5345 2.3644 7.6931 7.6191 6.1788 6.2808 4.4467 5.3128 4.4467 5.2558 4.9467 4.4467 3.9467 3.359 3.5807 5.3128 3.5807 4.4467 5.6942 4.6653 3.8943 3.3344 3.188 3.9162 5.2823 3.0438 2 3.0438 8.2828 8.2255 3.9098 4.9837 -1.6458 -1.2857 -0.9766 -3.0457 -2.9412 -2.3149 -0.9026 0.3021 -2.3889 0.3021 1.8021 3.3021 -1.2857 -2.2367 -0.6979 -2.2367 -3.0457 0.8021 0.8021 1.8021 2.3021 -1.7241 -2.7891 -0.4164 -2.1397 -3.6417 -3.3175 -3.6121 0.4921 -3.4428 2.1121 -2.1233 -1.0315 3.6121 3.6121 8 8 8 8 6 6 5 5 8 8 10 10 11 11 13 14 15 16 18 20 18 19 19 21 3 4 10 17 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 531 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R)-2-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R)-2-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YQUAKORMLHPSLZ-XVFCMESISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.05185141 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H14N3O8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.05185141 21 4 4 0 0 0 0 0 1 -1